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/BAG1-08e55582/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-08e55582/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/BAG1-08e55582/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-08e55582/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/BAG1-08e55582/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-08e55582/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/BAG1-08e55582/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-08e55582/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/BAG1-08e55582/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-08e55582/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/BAG1-08e55582/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-08e55582/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/BAG1-08e55582/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-08e55582/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/BAG1-08e55582/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-08e55582/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/BAG1-08e55582/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-08e55582/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/BAG1-08e55582/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-08e55582/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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -376.617667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.617667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.449216 (E_RNA) where: Base-Base interactions energy: -280.689 where: short stacking energy: -74.660 Base-Backbone interact. energy: -0.685 local terms energy: -99.075524 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -358.027086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.027086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.326114 (E_RNA) where: Base-Base interactions energy: -262.814 where: short stacking energy: -99.628 Base-Backbone interact. energy: -0.655 local terms energy: -100.858049 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 6.299 (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: 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -382.621829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.621829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.859044 (E_RNA) where: Base-Base interactions energy: -274.618 where: short stacking energy: -89.410 Base-Backbone interact. energy: -0.407 local terms energy: -114.833613 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 7.237 (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: 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.793844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.793844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.457342 (E_RNA) where: Base-Base interactions energy: -267.716 where: short stacking energy: -79.757 Base-Backbone interact. energy: -0.946 local terms energy: -102.048126 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -362.805000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.805000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.565196 (E_RNA) where: Base-Base interactions energy: -266.227 where: short stacking energy: -105.078 Base-Backbone interact. energy: -1.266 local terms energy: -105.403042 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -317.518467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.518467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.450785 (E_RNA) where: Base-Base interactions energy: -223.996 where: short stacking energy: -88.076 Base-Backbone interact. energy: -0.138 local terms energy: -106.316188 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 12.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -398.619729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.619729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.175800 (E_RNA) where: Base-Base interactions energy: -299.011 where: short stacking energy: -91.790 Base-Backbone interact. energy: -0.325 local terms energy: -102.843933 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -353.560380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.560380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.756033 (E_RNA) where: Base-Base interactions energy: -251.037 where: short stacking energy: -87.490 Base-Backbone interact. energy: -0.750 local terms energy: -110.180991 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -399.373316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.373316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.198940 (E_RNA) where: Base-Base interactions energy: -273.431 where: short stacking energy: -105.105 Base-Backbone interact. energy: -2.073 local terms energy: -133.694862 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 9.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -350.485979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.485979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.691347 (E_RNA) where: Base-Base interactions energy: -267.402 where: short stacking energy: -96.525 Base-Backbone interact. energy: -0.482 local terms energy: -94.807012 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 12.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -336.701399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.701399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.598707 (E_RNA) where: Base-Base interactions energy: -234.591 where: short stacking energy: -77.731 Base-Backbone interact. energy: 1.703 local terms energy: -115.710833 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 11.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -411.195242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.195242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.734589 (E_RNA) where: Base-Base interactions energy: -307.905 where: short stacking energy: -97.386 Base-Backbone interact. energy: 0.355 local terms energy: -109.305291 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (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: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -422.408333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.408333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.799059 (E_RNA) where: Base-Base interactions energy: -307.101 where: short stacking energy: -114.063 Base-Backbone interact. energy: -0.631 local terms energy: -120.067373 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -30.846 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -348.878513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.878513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.353573 (E_RNA) where: Base-Base interactions energy: -260.040 where: short stacking energy: -83.011 Base-Backbone interact. energy: -0.362 local terms energy: -97.065728 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -356.787577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.787577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.521798 (E_RNA) where: Base-Base interactions energy: -268.198 where: short stacking energy: -111.909 Base-Backbone interact. energy: -0.585 local terms energy: -104.739054 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 16.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -415.713708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.713708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.138972 (E_RNA) where: Base-Base interactions energy: -311.893 where: short stacking energy: -115.325 Base-Backbone interact. energy: 0.233 local terms energy: -110.479167 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -424.485008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.485008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.281564 (E_RNA) where: Base-Base interactions energy: -326.845 where: short stacking energy: -109.368 Base-Backbone interact. energy: 4.675 local terms energy: -109.111328 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -24.604 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: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -447.534081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.534081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.276004 (E_RNA) where: Base-Base interactions energy: -316.381 where: short stacking energy: -117.699 Base-Backbone interact. energy: -0.597 local terms energy: -135.298076 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -28.680 Dist. restrs. and SS energy: 4.742 (S_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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -364.442821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.442821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.703169 (E_RNA) where: Base-Base interactions energy: -265.605 where: short stacking energy: -80.598 Base-Backbone interact. energy: -0.667 local terms energy: -105.430893 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -441.515210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.515210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.724177 (E_RNA) where: Base-Base interactions energy: -320.994 where: short stacking energy: -105.312 Base-Backbone interact. energy: -0.173 local terms energy: -121.557036 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -336.797021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.797021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.767323 (E_RNA) where: Base-Base interactions energy: -255.559 where: short stacking energy: -97.581 Base-Backbone interact. energy: -0.610 local terms energy: -93.598836 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -3.948 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 12.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -465.185760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.185760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.385961 (E_RNA) where: Base-Base interactions energy: -335.558 where: short stacking energy: -122.056 Base-Backbone interact. energy: 0.214 local terms energy: -137.041136 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -486.963324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.963324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.001576 (E_RNA) where: Base-Base interactions energy: -357.522 where: short stacking energy: -115.994 Base-Backbone interact. energy: -0.024 local terms energy: -132.457475 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -443.834162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.834162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.826208 (E_RNA) where: Base-Base interactions energy: -317.461 where: short stacking energy: -123.365 Base-Backbone interact. energy: -0.338 local terms energy: -132.027284 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -27.181 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -392.497171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.497171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.032837 (E_RNA) where: Base-Base interactions energy: -300.946 where: short stacking energy: -116.448 Base-Backbone interact. energy: -0.707 local terms energy: -103.851709 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 11.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -453.507209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.507209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.904191 (E_RNA) where: Base-Base interactions energy: -332.513 where: short stacking energy: -136.537 Base-Backbone interact. energy: -0.013 local terms energy: -126.378249 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 5.397 (S_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: 8 Temperature: 1.250000 Total energy: -333.561570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.561570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.698023 (E_RNA) where: Base-Base interactions energy: -248.540 where: short stacking energy: -93.993 Base-Backbone interact. energy: -1.907 local terms energy: -102.082283 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 18.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -322.493989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.493989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.054784 (E_RNA) where: Base-Base interactions energy: -229.125 where: short stacking energy: -85.157 Base-Backbone interact. energy: -2.220 local terms energy: -110.972074 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 19.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -337.453801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.453801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.887431 (E_RNA) where: Base-Base interactions energy: -250.098 where: short stacking energy: -85.094 Base-Backbone interact. energy: -0.944 local terms energy: -93.845700 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 7.434 (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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -472.834849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.834849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.149880 (E_RNA) where: Base-Base interactions energy: -339.799 where: short stacking energy: -127.897 Base-Backbone interact. energy: -0.628 local terms energy: -139.722723 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -487.049950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.049950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.759447 (E_RNA) where: Base-Base interactions energy: -355.082 where: short stacking energy: -123.662 Base-Backbone interact. energy: -0.500 local terms energy: -133.177575 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 1.709 (S_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: 9 Temperature: 1.000000 Total energy: -448.228110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.228110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.201984 (E_RNA) where: Base-Base interactions energy: -321.733 where: short stacking energy: -124.520 Base-Backbone interact. energy: 0.207 local terms energy: -130.675511 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 3.974 (S_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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -373.775753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.775753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.013353 (E_RNA) where: Base-Base interactions energy: -273.562 where: short stacking energy: -108.429 Base-Backbone interact. energy: 0.492 local terms energy: -115.873822 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 12.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.931 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -479.214550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.214550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.688652 (E_RNA) where: Base-Base interactions energy: -351.006 where: short stacking energy: -132.119 Base-Backbone interact. energy: -0.180 local terms energy: -130.314792 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -343.974767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.974767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.041592 (E_RNA) where: Base-Base interactions energy: -257.846 where: short stacking energy: -98.351 Base-Backbone interact. energy: -0.962 local terms energy: -105.233335 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 20.067 (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: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -406.735974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.735974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.805121 (E_RNA) where: Base-Base interactions energy: -293.898 where: short stacking energy: -111.227 Base-Backbone interact. energy: -0.556 local terms energy: -119.350574 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -345.704982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.704982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.387890 (E_RNA) where: Base-Base interactions energy: -244.311 where: short stacking energy: -91.027 Base-Backbone interact. energy: -0.763 local terms energy: -111.313954 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 10.683 (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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -502.295921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.295921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.676656 (E_RNA) where: Base-Base interactions energy: -374.034 where: short stacking energy: -133.424 Base-Backbone interact. energy: -0.882 local terms energy: -128.761186 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -470.538499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.538499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.956591 (E_RNA) where: Base-Base interactions energy: -339.115 where: short stacking energy: -125.456 Base-Backbone interact. energy: -0.038 local terms energy: -136.974910 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (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: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -454.885864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.885864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.164785 (E_RNA) where: Base-Base interactions energy: -327.515 where: short stacking energy: -127.234 Base-Backbone interact. energy: 0.107 local terms energy: -130.757301 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -31.437 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: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -489.533862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.533862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.626486 (E_RNA) where: Base-Base interactions energy: -348.223 where: short stacking energy: -137.289 Base-Backbone interact. energy: -0.175 local terms energy: -142.228501 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -401.113220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.113220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.388036 (E_RNA) where: Base-Base interactions energy: -297.227 where: short stacking energy: -101.906 Base-Backbone interact. energy: -0.593 local terms energy: -111.568082 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -344.618645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.618645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.262660 (E_RNA) where: Base-Base interactions energy: -240.884 where: short stacking energy: -96.727 Base-Backbone interact. energy: -1.146 local terms energy: -119.150531 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 15.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (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: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -396.042215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.042215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.968829 (E_RNA) where: Base-Base interactions energy: -294.038 where: short stacking energy: -111.963 Base-Backbone interact. energy: -0.535 local terms energy: -107.148366 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -347.544692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.544692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.920996 (E_RNA) where: Base-Base interactions energy: -262.919 where: short stacking energy: -92.777 Base-Backbone interact. energy: -2.152 local terms energy: -92.849749 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 10.376 (S_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: -500.200486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.200486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.587852 (E_RNA) where: Base-Base interactions energy: -369.189 where: short stacking energy: -129.185 Base-Backbone interact. energy: -0.231 local terms energy: -132.168085 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -454.969122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.969122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.544803 (E_RNA) where: Base-Base interactions energy: -328.962 where: short stacking energy: -130.177 Base-Backbone interact. energy: -0.782 local terms energy: -129.800830 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -521.110521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.110521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.838277 (E_RNA) where: Base-Base interactions energy: -369.083 where: short stacking energy: -145.560 Base-Backbone interact. energy: -0.089 local terms energy: -152.666534 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -482.168599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.168599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.535029 (E_RNA) where: Base-Base interactions energy: -347.744 where: short stacking energy: -135.576 Base-Backbone interact. energy: -0.053 local terms energy: -138.120450 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -361.769209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.769209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.082410 (E_RNA) where: Base-Base interactions energy: -253.036 where: short stacking energy: -95.474 Base-Backbone interact. energy: -1.261 local terms energy: -122.785628 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 15.313 (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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -410.659658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.659658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.372294 (E_RNA) where: Base-Base interactions energy: -304.990 where: short stacking energy: -122.860 Base-Backbone interact. energy: -0.362 local terms energy: -111.020239 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 5.713 (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: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -413.894832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.894832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.237228 (E_RNA) where: Base-Base interactions energy: -301.547 where: short stacking energy: -108.014 Base-Backbone interact. energy: -0.328 local terms energy: -114.362335 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -353.057142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.057142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.662131 (E_RNA) where: Base-Base interactions energy: -265.121 where: short stacking energy: -96.606 Base-Backbone interact. energy: -1.405 local terms energy: -100.135680 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 13.605 (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: 12 Temperature: 0.900000 Total energy: -491.754478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.754478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.890942 (E_RNA) where: Base-Base interactions energy: -368.037 where: short stacking energy: -139.121 Base-Backbone interact. energy: -0.437 local terms energy: -127.416652 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 4.136 (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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -481.907068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.907068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.100224 (E_RNA) where: Base-Base interactions energy: -349.974 where: short stacking energy: -126.487 Base-Backbone interact. energy: 0.302 local terms energy: -134.428119 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 2.193 (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: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -510.685745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.685745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.166479 (E_RNA) where: Base-Base interactions energy: -362.618 where: short stacking energy: -139.737 Base-Backbone interact. energy: -0.232 local terms energy: -149.316857 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -460.678646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.678646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.271976 (E_RNA) where: Base-Base interactions energy: -330.105 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.751 local terms energy: -134.416743 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -496.972949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.972949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.664823 (E_RNA) where: Base-Base interactions energy: -366.071 where: short stacking energy: -136.425 Base-Backbone interact. energy: 0.094 local terms energy: -132.458643 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -403.184567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.184567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.015453 (E_RNA) where: Base-Base interactions energy: -289.267 where: short stacking energy: -101.770 Base-Backbone interact. energy: 0.098 local terms energy: -124.417758 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 9.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -437.793592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.793592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.427478 (E_RNA) where: Base-Base interactions energy: -324.890 where: short stacking energy: -119.950 Base-Backbone interact. energy: -0.235 local terms energy: -116.350818 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -443.712474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.712474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.239286 (E_RNA) where: Base-Base interactions energy: -341.070 where: short stacking energy: -126.305 Base-Backbone interact. energy: -0.314 local terms energy: -110.102314 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -406.545992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.545992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.379444 (E_RNA) where: Base-Base interactions energy: -308.051 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.315 local terms energy: -102.013680 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -488.518757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.518757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.409948 (E_RNA) where: Base-Base interactions energy: -346.116 where: short stacking energy: -141.932 Base-Backbone interact. energy: -0.329 local terms energy: -149.964710 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -522.956954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.956954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.519183 (E_RNA) where: Base-Base interactions energy: -374.578 where: short stacking energy: -139.045 Base-Backbone interact. energy: -0.007 local terms energy: -150.933336 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -473.428758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.428758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.178589 (E_RNA) where: Base-Base interactions energy: -344.877 where: short stacking energy: -124.498 Base-Backbone interact. energy: -0.191 local terms energy: -130.110978 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -511.873720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.873720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.401986 (E_RNA) where: Base-Base interactions energy: -377.872 where: short stacking energy: -140.517 Base-Backbone interact. energy: -0.151 local terms energy: -134.379120 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -39.612 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: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -441.743165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.743165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.151729 (E_RNA) where: Base-Base interactions energy: -324.858 where: short stacking energy: -120.425 Base-Backbone interact. energy: 0.838 local terms energy: -125.131503 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 7.409 (S_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: 13 Temperature: 1.150000 Total energy: -431.496779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.496779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.189101 (E_RNA) where: Base-Base interactions energy: -309.381 where: short stacking energy: -109.633 Base-Backbone interact. energy: -0.790 local terms energy: -128.305257 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -448.782158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.782158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.895777 (E_RNA) where: Base-Base interactions energy: -339.547 where: short stacking energy: -125.092 Base-Backbone interact. energy: 1.506 local terms energy: -112.854898 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -433.691217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.691217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.071582 (E_RNA) where: Base-Base interactions energy: -309.357 where: short stacking energy: -118.607 Base-Backbone interact. energy: -0.439 local terms energy: -132.276058 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 8.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -443.258934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.258934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.185979 (E_RNA) where: Base-Base interactions energy: -333.214 where: short stacking energy: -127.107 Base-Backbone interact. energy: -0.231 local terms energy: -117.534148 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -556.423710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.423710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.695228 (E_RNA) where: Base-Base interactions energy: -395.742 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.171 local terms energy: -162.782476 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 2.272 (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: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -494.063966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.063966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.692487 (E_RNA) where: Base-Base interactions energy: -354.978 where: short stacking energy: -143.971 Base-Backbone interact. energy: -0.755 local terms energy: -144.959621 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 6.629 (S_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: -539.975256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.975256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.310756 (E_RNA) where: Base-Base interactions energy: -386.127 where: short stacking energy: -146.857 Base-Backbone interact. energy: -0.007 local terms energy: -154.177536 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -44.468 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: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -472.613880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.613880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.604190 (E_RNA) where: Base-Base interactions energy: -344.849 where: short stacking energy: -143.298 Base-Backbone interact. energy: 0.773 local terms energy: -132.528512 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 3.990 (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: 14 Temperature: 1.100000 Total energy: -448.001355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.001355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.297460 (E_RNA) where: Base-Base interactions energy: -318.218 where: short stacking energy: -120.330 Base-Backbone interact. energy: -1.320 local terms energy: -134.481573 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -400.674979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.674979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.536337 (E_RNA) where: Base-Base interactions energy: -297.263 where: short stacking energy: -118.107 Base-Backbone interact. energy: 2.002 local terms energy: -115.275398 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 9.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -449.484849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.484849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.892245 (E_RNA) where: Base-Base interactions energy: -339.330 where: short stacking energy: -129.664 Base-Backbone interact. energy: -0.249 local terms energy: -111.313427 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -36.738 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: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -427.411022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.411022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.993608 (E_RNA) where: Base-Base interactions energy: -316.319 where: short stacking energy: -125.423 Base-Backbone interact. energy: -0.039 local terms energy: -117.635467 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -444.181230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.181230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.012797 (E_RNA) where: Base-Base interactions energy: -322.651 where: short stacking energy: -123.438 Base-Backbone interact. energy: -0.248 local terms energy: -126.548960 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (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: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -550.716955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.716955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.142884 (E_RNA) where: Base-Base interactions energy: -398.206 where: short stacking energy: -146.693 Base-Backbone interact. energy: -0.413 local terms energy: -154.523765 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -46.779 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: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -567.286083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.286083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.571436 (E_RNA) where: Base-Base interactions energy: -406.527 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.030 local terms energy: -161.014749 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -45.489 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: 15 Temperature: 1.000000 Total energy: -489.041275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.041275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.807548 (E_RNA) where: Base-Base interactions energy: -356.408 where: short stacking energy: -142.675 Base-Backbone interact. energy: -0.814 local terms energy: -140.585251 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 8.766 (S_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: 15 Temperature: 1.050000 Total energy: -454.664002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.664002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.498965 (E_RNA) where: Base-Base interactions energy: -335.641 where: short stacking energy: -125.208 Base-Backbone interact. energy: -0.826 local terms energy: -119.032441 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -446.030805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.030805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.301218 (E_RNA) where: Base-Base interactions energy: -331.534 where: short stacking energy: -118.311 Base-Backbone interact. energy: 1.028 local terms energy: -121.047523 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -459.527982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.527982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.700040 (E_RNA) where: Base-Base interactions energy: -326.617 where: short stacking energy: -122.804 Base-Backbone interact. energy: -0.592 local terms energy: -134.961964 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -394.832249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.832249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.417380 (E_RNA) where: Base-Base interactions energy: -282.184 where: short stacking energy: -115.830 Base-Backbone interact. energy: -0.521 local terms energy: -121.712498 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 9.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -458.153812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.153812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.837136 (E_RNA) where: Base-Base interactions energy: -346.802 where: short stacking energy: -117.820 Base-Backbone interact. energy: -0.323 local terms energy: -114.170892 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -417.613031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.613031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.369246 (E_RNA) where: Base-Base interactions energy: -303.735 where: short stacking energy: -112.726 Base-Backbone interact. energy: -0.280 local terms energy: -119.353461 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 5.756 (S_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: -573.274751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.274751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.363078 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -162.329 Base-Backbone interact. energy: 0.032 local terms energy: -162.616344 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -46.384 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: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -533.020259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.020259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.822175 (E_RNA) where: Base-Base interactions energy: -386.138 where: short stacking energy: -146.265 Base-Backbone interact. energy: -0.146 local terms energy: -149.538292 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -461.194193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.194193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.240455 (E_RNA) where: Base-Base interactions energy: -336.696 where: short stacking energy: -122.031 Base-Backbone interact. energy: -1.097 local terms energy: -130.447199 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -491.507416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.507416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.150950 (E_RNA) where: Base-Base interactions energy: -350.324 where: short stacking energy: -138.628 Base-Backbone interact. energy: -0.764 local terms energy: -151.063612 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 10.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -467.267172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.267172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.149520 (E_RNA) where: Base-Base interactions energy: -333.945 where: short stacking energy: -123.205 Base-Backbone interact. energy: 0.146 local terms energy: -137.837495 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 3.882 (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: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -450.472101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.472101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.522919 (E_RNA) where: Base-Base interactions energy: -337.439 where: short stacking energy: -116.115 Base-Backbone interact. energy: -0.113 local terms energy: -116.971168 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -465.387595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.387595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.993931 (E_RNA) where: Base-Base interactions energy: -337.400 where: short stacking energy: -128.713 Base-Backbone interact. energy: -0.123 local terms energy: -135.487584 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -394.843542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.843542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.145391 (E_RNA) where: Base-Base interactions energy: -282.798 where: short stacking energy: -112.254 Base-Backbone interact. energy: 0.299 local terms energy: -124.646530 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 12.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -420.329887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.329887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.305152 (E_RNA) where: Base-Base interactions energy: -314.749 where: short stacking energy: -111.505 Base-Backbone interact. energy: -0.047 local terms energy: -108.508660 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -30.249 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -343.086747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.086747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.390256 (E_RNA) where: Base-Base interactions energy: -263.222 where: short stacking energy: -108.957 Base-Backbone interact. energy: -0.566 local terms energy: -92.733174 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 13.304 (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: 17 Temperature: 0.900000 Total energy: -569.309601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.309601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.449653 (E_RNA) where: Base-Base interactions energy: -411.537 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.016 local terms energy: -157.896401 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -535.068991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.068991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.504945 (E_RNA) where: Base-Base interactions energy: -384.856 where: short stacking energy: -142.371 Base-Backbone interact. energy: -0.283 local terms energy: -153.366774 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -41.880 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: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -476.996127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.996127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.930087 (E_RNA) where: Base-Base interactions energy: -345.384 where: short stacking energy: -133.818 Base-Backbone interact. energy: -1.115 local terms energy: -136.430988 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 5.934 (S_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: 17 Temperature: 1.050000 Total energy: -475.291659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.291659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.764424 (E_RNA) where: Base-Base interactions energy: -339.575 where: short stacking energy: -125.557 Base-Backbone interact. energy: -0.951 local terms energy: -137.238438 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -31.820 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: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -465.753243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.753243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.820241 (E_RNA) where: Base-Base interactions energy: -341.774 where: short stacking energy: -133.211 Base-Backbone interact. energy: -0.181 local terms energy: -133.865198 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 10.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -471.971015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.971015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.570714 (E_RNA) where: Base-Base interactions energy: -361.084 where: short stacking energy: -130.013 Base-Backbone interact. energy: -1.086 local terms energy: -111.401127 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -425.060166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.060166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.470366 (E_RNA) where: Base-Base interactions energy: -306.078 where: short stacking energy: -124.813 Base-Backbone interact. energy: 0.166 local terms energy: -124.558171 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -371.555600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.555600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.028689 (E_RNA) where: Base-Base interactions energy: -272.810 where: short stacking energy: -98.253 Base-Backbone interact. energy: 0.400 local terms energy: -104.732203 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -403.085266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.085266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.298595 (E_RNA) where: Base-Base interactions energy: -288.082 where: short stacking energy: -108.246 Base-Backbone interact. energy: -1.165 local terms energy: -124.051305 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 10.213 (S_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: 17 Temperature: 1.350000 Total energy: -361.354249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.354249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.244087 (E_RNA) where: Base-Base interactions energy: -271.346 where: short stacking energy: -98.384 Base-Backbone interact. energy: -0.381 local terms energy: -102.517393 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 12.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -533.765018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.765018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.037676 (E_RNA) where: Base-Base interactions energy: -388.950 where: short stacking energy: -146.725 Base-Backbone interact. energy: -0.194 local terms energy: -147.894100 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -576.712910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.712910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.820740 (E_RNA) where: Base-Base interactions energy: -414.575 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.005 local terms energy: -162.419239 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -486.687396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.687396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.769994 (E_RNA) where: Base-Base interactions energy: -364.827 where: short stacking energy: -133.861 Base-Backbone interact. energy: -0.375 local terms energy: -125.568030 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -33.046 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: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -481.580951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.580951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.202307 (E_RNA) where: Base-Base interactions energy: -340.632 where: short stacking energy: -133.363 Base-Backbone interact. energy: -1.133 local terms energy: -144.437106 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -480.652635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.652635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.284435 (E_RNA) where: Base-Base interactions energy: -347.600 where: short stacking energy: -132.583 Base-Backbone interact. energy: -1.512 local terms energy: -133.172574 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -447.951547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.951547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.101913 (E_RNA) where: Base-Base interactions energy: -328.998 where: short stacking energy: -126.409 Base-Backbone interact. energy: -0.826 local terms energy: -130.080129 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 11.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -441.273979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.273979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.875463 (E_RNA) where: Base-Base interactions energy: -323.177 where: short stacking energy: -116.910 Base-Backbone interact. energy: -0.026 local terms energy: -124.672013 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -31.163 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: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -397.014857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.014857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.560313 (E_RNA) where: Base-Base interactions energy: -287.633 where: short stacking energy: -114.099 Base-Backbone interact. energy: -0.540 local terms energy: -118.387518 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 9.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -398.855271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.855271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.398423 (E_RNA) where: Base-Base interactions energy: -274.999 where: short stacking energy: -95.271 Base-Backbone interact. energy: -0.668 local terms energy: -128.731603 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -346.583931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.583931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.245730 (E_RNA) where: Base-Base interactions energy: -256.382 where: short stacking energy: -106.908 Base-Backbone interact. energy: -0.549 local terms energy: -103.315339 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 13.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -532.654144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.654144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.984568 (E_RNA) where: Base-Base interactions energy: -384.087 where: short stacking energy: -144.583 Base-Backbone interact. energy: -0.252 local terms energy: -149.645485 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -570.315298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.315298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.605480 (E_RNA) where: Base-Base interactions energy: -415.245 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.005 local terms energy: -155.355747 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -478.702537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.702537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.152512 (E_RNA) where: Base-Base interactions energy: -357.267 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.359 local terms energy: -128.849432 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -502.931090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.931090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.057420 (E_RNA) where: Base-Base interactions energy: -365.586 where: short stacking energy: -130.475 Base-Backbone interact. energy: -0.104 local terms energy: -139.367854 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -464.689337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.689337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.218411 (E_RNA) where: Base-Base interactions energy: -339.423 where: short stacking energy: -130.712 Base-Backbone interact. energy: -0.743 local terms energy: -131.329845 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -473.406656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.406656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.869102 (E_RNA) where: Base-Base interactions energy: -339.474 where: short stacking energy: -113.007 Base-Backbone interact. energy: -0.006 local terms energy: -136.388903 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -30.919 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: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -472.318453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.318453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.740697 (E_RNA) where: Base-Base interactions energy: -351.840 where: short stacking energy: -134.213 Base-Backbone interact. energy: 2.076 local terms energy: -126.976502 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -394.359555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.359555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.226297 (E_RNA) where: Base-Base interactions energy: -285.279 where: short stacking energy: -94.774 Base-Backbone interact. energy: -0.020 local terms energy: -112.927387 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 3.867 (S_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: -398.464717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.464717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.246444 (E_RNA) where: Base-Base interactions energy: -297.910 where: short stacking energy: -96.180 Base-Backbone interact. energy: 2.129 local terms energy: -105.465225 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -24.898 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: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -350.464335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.464335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.832105 (E_RNA) where: Base-Base interactions energy: -253.373 where: short stacking energy: -93.341 Base-Backbone interact. energy: -0.584 local terms energy: -105.738080 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -581.005812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.005812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.337794 (E_RNA) where: Base-Base interactions energy: -411.732 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.096 local terms energy: -169.509758 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -47.504 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: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -536.748641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.748641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.866827 (E_RNA) where: Base-Base interactions energy: -389.929 where: short stacking energy: -141.894 Base-Backbone interact. energy: -0.108 local terms energy: -148.829409 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -524.422313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.422313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.723089 (E_RNA) where: Base-Base interactions energy: -387.427 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.337 local terms energy: -139.020749 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -475.417424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.417424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.681322 (E_RNA) where: Base-Base interactions energy: -354.290 where: short stacking energy: -144.805 Base-Backbone interact. energy: -0.189 local terms energy: -128.202100 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -37.426 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: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -470.242369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.242369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.518549 (E_RNA) where: Base-Base interactions energy: -347.647 where: short stacking energy: -119.047 Base-Backbone interact. energy: 1.080 local terms energy: -124.951561 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -33.961 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: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -442.098673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.098673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.213569 (E_RNA) where: Base-Base interactions energy: -319.897 where: short stacking energy: -117.008 Base-Backbone interact. energy: -0.862 local terms energy: -127.454946 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 6.115 (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: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -444.451069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.451069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.317918 (E_RNA) where: Base-Base interactions energy: -323.504 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.335 local terms energy: -127.479372 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -30.589 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: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -397.101447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.101447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.867423 (E_RNA) where: Base-Base interactions energy: -294.225 where: short stacking energy: -95.872 Base-Backbone interact. energy: 2.420 local terms energy: -109.061941 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -24.340 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: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -348.504289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.504289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.741979 (E_RNA) where: Base-Base interactions energy: -248.687 where: short stacking energy: -95.502 Base-Backbone interact. energy: -0.154 local terms energy: -110.901035 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 11.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -381.136724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.136724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.262159 (E_RNA) where: Base-Base interactions energy: -274.659 where: short stacking energy: -109.119 Base-Backbone interact. energy: -0.039 local terms energy: -114.563505 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -576.481419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.481419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.666109 (E_RNA) where: Base-Base interactions energy: -417.438 where: short stacking energy: -163.603 Base-Backbone interact. energy: -0.027 local terms energy: -159.201152 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -550.075902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.075902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.147609 (E_RNA) where: Base-Base interactions energy: -398.602 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.579 local terms energy: -152.125357 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -536.883731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.883731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.061629 (E_RNA) where: Base-Base interactions energy: -385.199 where: short stacking energy: -151.600 Base-Backbone interact. energy: -0.215 local terms energy: -152.647565 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -42.127 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -475.540284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.540284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.107018 (E_RNA) where: Base-Base interactions energy: -346.167 where: short stacking energy: -131.721 Base-Backbone interact. energy: 1.614 local terms energy: -138.553587 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 7.567 (S_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: 21 Temperature: 1.100000 Total energy: -458.391485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.391485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.442162 (E_RNA) where: Base-Base interactions energy: -337.933 where: short stacking energy: -124.609 Base-Backbone interact. energy: -0.067 local terms energy: -123.442621 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -469.142915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.142915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.358187 (E_RNA) where: Base-Base interactions energy: -330.119 where: short stacking energy: -128.624 Base-Backbone interact. energy: 0.727 local terms energy: -144.966198 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -448.625041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.625041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.188246 (E_RNA) where: Base-Base interactions energy: -321.848 where: short stacking energy: -116.007 Base-Backbone interact. energy: -1.177 local terms energy: -132.163161 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 6.563 (S_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: 21 Temperature: 1.250000 Total energy: -422.631185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.631185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.961835 (E_RNA) where: Base-Base interactions energy: -305.831 where: short stacking energy: -108.142 Base-Backbone interact. energy: -0.209 local terms energy: -119.922131 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 3.331 (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: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -379.878867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.878867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.154266 (E_RNA) where: Base-Base interactions energy: -280.735 where: short stacking energy: -108.977 Base-Backbone interact. energy: -0.208 local terms energy: -110.211371 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -367.065705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.065705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.128466 (E_RNA) where: Base-Base interactions energy: -269.918 where: short stacking energy: -102.415 Base-Backbone interact. energy: 0.307 local terms energy: -105.517673 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 8.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -566.944410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.944410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.071017 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.204 local terms energy: -158.394621 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -43.625 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: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -569.630048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.630048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.161848 (E_RNA) where: Base-Base interactions energy: -410.336 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.247 local terms energy: -159.578731 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -48.366 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: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -533.759010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.759010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.900852 (E_RNA) where: Base-Base interactions energy: -391.342 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.127 local terms energy: -142.431916 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -491.268732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.268732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.554031 (E_RNA) where: Base-Base interactions energy: -357.214 where: short stacking energy: -136.768 Base-Backbone interact. energy: -0.447 local terms energy: -140.893390 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 7.285 (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: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -479.859997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.859997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.812564 (E_RNA) where: Base-Base interactions energy: -352.801 where: short stacking energy: -130.492 Base-Backbone interact. energy: -0.389 local terms energy: -132.622644 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 5.953 (S_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: 22 Temperature: 1.150000 Total energy: -448.398856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.398856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.005687 (E_RNA) where: Base-Base interactions energy: -345.099 where: short stacking energy: -121.236 Base-Backbone interact. energy: 2.446 local terms energy: -107.352009 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -29.227 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: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -448.526421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.526421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.586809 (E_RNA) where: Base-Base interactions energy: -320.367 where: short stacking energy: -120.608 Base-Backbone interact. energy: -1.547 local terms energy: -130.672843 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -437.329245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.329245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.440545 (E_RNA) where: Base-Base interactions energy: -314.868 where: short stacking energy: -117.470 Base-Backbone interact. energy: -0.034 local terms energy: -125.542525 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -380.417570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.417570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.088528 (E_RNA) where: Base-Base interactions energy: -275.398 where: short stacking energy: -102.038 Base-Backbone interact. energy: -1.011 local terms energy: -110.679605 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -358.398849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.398849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.943539 (E_RNA) where: Base-Base interactions energy: -261.609 where: short stacking energy: -100.210 Base-Backbone interact. energy: 0.725 local terms energy: -108.241603 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -562.546843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.546843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.886205 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.237 local terms energy: -153.925996 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -570.482173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.482173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.546957 (E_RNA) where: Base-Base interactions energy: -413.624 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.002 local terms energy: -156.921332 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -541.841983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.841983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.037149 (E_RNA) where: Base-Base interactions energy: -403.193 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.817 local terms energy: -138.027287 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -489.485648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.485648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.879912 (E_RNA) where: Base-Base interactions energy: -361.529 where: short stacking energy: -141.134 Base-Backbone interact. energy: -0.273 local terms energy: -133.077531 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -38.854 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: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -476.409718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.409718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.381637 (E_RNA) where: Base-Base interactions energy: -353.358 where: short stacking energy: -128.488 Base-Backbone interact. energy: -0.267 local terms energy: -131.756536 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 8.972 (S_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: 23 Temperature: 1.150000 Total energy: -471.099734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.099734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.693954 (E_RNA) where: Base-Base interactions energy: -341.527 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.764 local terms energy: -134.403283 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -445.594287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.594287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.130120 (E_RNA) where: Base-Base interactions energy: -322.456 where: short stacking energy: -114.302 Base-Backbone interact. energy: -0.082 local terms energy: -125.592739 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -424.692576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.692576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.666942 (E_RNA) where: Base-Base interactions energy: -313.324 where: short stacking energy: -121.053 Base-Backbone interact. energy: -0.506 local terms energy: -113.836496 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -395.958768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.958768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.158099 (E_RNA) where: Base-Base interactions energy: -284.475 where: short stacking energy: -100.619 Base-Backbone interact. energy: -0.252 local terms energy: -119.430415 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 8.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -336.274220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.274220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.839476 (E_RNA) where: Base-Base interactions energy: -257.941 where: short stacking energy: -87.098 Base-Backbone interact. energy: -0.179 local terms energy: -83.719726 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -2.970 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 5.565 (S_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: 24 Temperature: 0.900000 Total energy: -574.873839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.873839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.190118 (E_RNA) where: Base-Base interactions energy: -411.699 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.002 local terms energy: -163.488534 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -48.423 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: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -559.985139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.985139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294693 (E_RNA) where: Base-Base interactions energy: -400.100 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.224 local terms energy: -159.969832 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -43.516 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: 24 Temperature: 1.000000 Total energy: -562.334102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.334102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.488894 (E_RNA) where: Base-Base interactions energy: -412.349 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.110 local terms energy: -150.030261 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -44.912 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: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -496.632779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.632779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.008095 (E_RNA) where: Base-Base interactions energy: -367.673 where: short stacking energy: -145.944 Base-Backbone interact. energy: -1.312 local terms energy: -130.023123 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 2.375 (S_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: -472.642412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.642412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.295168 (E_RNA) where: Base-Base interactions energy: -343.854 where: short stacking energy: -133.817 Base-Backbone interact. energy: -0.627 local terms energy: -134.814346 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 6.653 (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: 24 Temperature: 1.150000 Total energy: -458.970149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.970149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.680771 (E_RNA) where: Base-Base interactions energy: -338.496 where: short stacking energy: -131.972 Base-Backbone interact. energy: -0.941 local terms energy: -124.244002 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -429.919913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.919913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.994472 (E_RNA) where: Base-Base interactions energy: -327.074 where: short stacking energy: -124.834 Base-Backbone interact. energy: 0.127 local terms energy: -109.594051 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -455.759493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.759493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.490895 (E_RNA) where: Base-Base interactions energy: -328.260 where: short stacking energy: -120.833 Base-Backbone interact. energy: -0.012 local terms energy: -130.218932 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -400.867997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.867997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.781510 (E_RNA) where: Base-Base interactions energy: -288.150 where: short stacking energy: -125.361 Base-Backbone interact. energy: -1.178 local terms energy: -119.453873 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 7.914 (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: 24 Temperature: 1.350000 Total energy: -328.003586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.003586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.259490 (E_RNA) where: Base-Base interactions energy: -248.930 where: short stacking energy: -89.805 Base-Backbone interact. energy: 0.069 local terms energy: -90.591245 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -22.085 Dist. restrs. and SS energy: 11.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -572.712415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.712415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.874047 (E_RNA) where: Base-Base interactions energy: -412.944 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.137 local terms energy: -159.792797 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -552.351870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.351870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.766213 (E_RNA) where: Base-Base interactions energy: -400.792 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.171 local terms energy: -151.804131 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -47.858 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: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -570.260858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.260858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.441867 (E_RNA) where: Base-Base interactions energy: -410.569 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.002 local terms energy: -160.047256 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -493.406580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.406580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.988161 (E_RNA) where: Base-Base interactions energy: -364.465 where: short stacking energy: -143.920 Base-Backbone interact. energy: -0.089 local terms energy: -132.673087 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -478.379041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.379041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.838770 (E_RNA) where: Base-Base interactions energy: -357.273 where: short stacking energy: -131.335 Base-Backbone interact. energy: -0.203 local terms energy: -126.386682 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 5.460 (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: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -453.078861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.078861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.064910 (E_RNA) where: Base-Base interactions energy: -324.065 where: short stacking energy: -123.045 Base-Backbone interact. energy: -1.228 local terms energy: -130.771035 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -421.590947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.590947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.348344 (E_RNA) where: Base-Base interactions energy: -310.758 where: short stacking energy: -116.513 Base-Backbone interact. energy: -0.368 local terms energy: -116.058031 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -425.479927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.479927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.522791 (E_RNA) where: Base-Base interactions energy: -311.490 where: short stacking energy: -116.663 Base-Backbone interact. energy: 2.004 local terms energy: -121.036948 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -376.990124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.990124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.800820 (E_RNA) where: Base-Base interactions energy: -269.361 where: short stacking energy: -94.337 Base-Backbone interact. energy: 0.084 local terms energy: -114.524103 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -327.493522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.493522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.214076 (E_RNA) where: Base-Base interactions energy: -245.553 where: short stacking energy: -91.561 Base-Backbone interact. energy: 0.292 local terms energy: -97.196167 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 14.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -578.179240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.179240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.477650 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.160 local terms energy: -159.458578 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -558.818946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.818946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.967694 (E_RNA) where: Base-Base interactions energy: -406.351 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.014 local terms energy: -152.602524 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -44.396 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: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -562.108305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.108305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.694219 (E_RNA) where: Base-Base interactions energy: -402.160 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.077 local terms energy: -160.457458 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -498.985023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.985023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.749434 (E_RNA) where: Base-Base interactions energy: -363.475 where: short stacking energy: -142.943 Base-Backbone interact. energy: -0.099 local terms energy: -139.175546 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -36.909 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: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -463.513543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.513543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.651587 (E_RNA) where: Base-Base interactions energy: -327.228 where: short stacking energy: -133.000 Base-Backbone interact. energy: -0.593 local terms energy: -141.830703 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -468.560483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.560483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.299507 (E_RNA) where: Base-Base interactions energy: -351.897 where: short stacking energy: -129.728 Base-Backbone interact. energy: -0.280 local terms energy: -121.122057 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -29.734 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -439.686840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.686840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.256098 (E_RNA) where: Base-Base interactions energy: -315.207 where: short stacking energy: -109.428 Base-Backbone interact. energy: -0.133 local terms energy: -126.915496 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -426.686774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.686774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.855644 (E_RNA) where: Base-Base interactions energy: -309.684 where: short stacking energy: -118.412 Base-Backbone interact. energy: 1.273 local terms energy: -122.815282 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -348.894892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.894892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.334541 (E_RNA) where: Base-Base interactions energy: -265.155 where: short stacking energy: -89.560 Base-Backbone interact. energy: -0.077 local terms energy: -96.103412 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 12.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -382.911320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.911320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.003541 (E_RNA) where: Base-Base interactions energy: -270.494 where: short stacking energy: -105.385 Base-Backbone interact. energy: -2.304 local terms energy: -117.519501 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -580.777735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.777735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.790679 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.002 local terms energy: -166.087386 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -49.600 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: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -568.956784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.956784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.198735 (E_RNA) where: Base-Base interactions energy: -411.251 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.001 local terms energy: -157.946076 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -47.923 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: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -559.432461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.432461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.290198 (E_RNA) where: Base-Base interactions energy: -410.731 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.003 local terms energy: -149.556199 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -471.611161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.611161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.010144 (E_RNA) where: Base-Base interactions energy: -336.222 where: short stacking energy: -127.256 Base-Backbone interact. energy: -0.546 local terms energy: -139.241361 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 4.399 (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: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -489.193032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.193032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.502267 (E_RNA) where: Base-Base interactions energy: -352.882 where: short stacking energy: -135.244 Base-Backbone interact. energy: -0.011 local terms energy: -140.041130 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -472.087531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.087531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.631363 (E_RNA) where: Base-Base interactions energy: -338.076 where: short stacking energy: -114.153 Base-Backbone interact. energy: 0.031 local terms energy: -135.586707 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -33.144 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: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -451.859014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.859014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.160734 (E_RNA) where: Base-Base interactions energy: -323.824 where: short stacking energy: -126.861 Base-Backbone interact. energy: 0.536 local terms energy: -136.872445 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -423.407728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.407728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.072612 (E_RNA) where: Base-Base interactions energy: -301.949 where: short stacking energy: -108.791 Base-Backbone interact. energy: -0.258 local terms energy: -125.865498 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 4.665 (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: 27 Temperature: 1.300000 Total energy: -365.005064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.005064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.122073 (E_RNA) where: Base-Base interactions energy: -262.139 where: short stacking energy: -102.164 Base-Backbone interact. energy: -1.529 local terms energy: -113.454186 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -26.117 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: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -372.673730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.673730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.330975 (E_RNA) where: Base-Base interactions energy: -266.937 where: short stacking energy: -103.599 Base-Backbone interact. energy: -0.291 local terms energy: -114.102874 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 8.657 (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: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -577.266463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.266463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.427377 (E_RNA) where: Base-Base interactions energy: -413.215 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.089 local terms energy: -164.122765 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -44.652 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -575.473783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.473783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.607834 (E_RNA) where: Base-Base interactions energy: -409.280 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.003 local terms energy: -166.325028 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -568.437022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.593466 (E_RNA) where: Base-Base interactions energy: -412.936 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.002 local terms energy: -155.655177 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -465.115800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.115800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.903415 (E_RNA) where: Base-Base interactions energy: -335.478 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.547 local terms energy: -134.878174 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -477.469116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.469116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.238449 (E_RNA) where: Base-Base interactions energy: -350.266 where: short stacking energy: -132.616 Base-Backbone interact. energy: 0.075 local terms energy: -130.681429 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -462.106759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.106759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.697738 (E_RNA) where: Base-Base interactions energy: -328.090 where: short stacking energy: -120.460 Base-Backbone interact. energy: -0.065 local terms energy: -136.542305 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 2.591 (S_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: 28 Temperature: 1.200000 Total energy: -451.936431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.936431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.113603 (E_RNA) where: Base-Base interactions energy: -328.662 where: short stacking energy: -123.908 Base-Backbone interact. energy: -0.693 local terms energy: -128.758246 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -428.931583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.931583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.423754 (E_RNA) where: Base-Base interactions energy: -312.079 where: short stacking energy: -114.788 Base-Backbone interact. energy: -0.196 local terms energy: -119.149201 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -30.776 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: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -384.306802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.306802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.943640 (E_RNA) where: Base-Base interactions energy: -268.713 where: short stacking energy: -106.315 Base-Backbone interact. energy: -0.258 local terms energy: -126.047087 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -358.444466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.444466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.975373 (E_RNA) where: Base-Base interactions energy: -258.156 where: short stacking energy: -104.242 Base-Backbone interact. energy: -1.235 local terms energy: -112.584187 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 13.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -560.542170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.542170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.019848 (E_RNA) where: Base-Base interactions energy: -406.794 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.011 local terms energy: -154.214660 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -45.160 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: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -569.861107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.861107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.937591 (E_RNA) where: Base-Base interactions energy: -406.819 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.123 local terms energy: -162.995851 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -561.327906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.327906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.822023 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.001 local terms energy: -153.526349 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -486.451007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.451007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.353815 (E_RNA) where: Base-Base interactions energy: -353.444 where: short stacking energy: -129.212 Base-Backbone interact. energy: 1.576 local terms energy: -137.485441 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -464.714752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.714752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.059025 (E_RNA) where: Base-Base interactions energy: -336.846 where: short stacking energy: -127.959 Base-Backbone interact. energy: 2.985 local terms energy: -133.198066 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -466.268055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.268055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.555705 (E_RNA) where: Base-Base interactions energy: -346.839 where: short stacking energy: -135.495 Base-Backbone interact. energy: -1.059 local terms energy: -122.657569 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -36.245 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: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -462.206663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.206663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.591494 (E_RNA) where: Base-Base interactions energy: -334.699 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.303 local terms energy: -129.589510 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -423.703158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.703158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.189735 (E_RNA) where: Base-Base interactions energy: -305.407 where: short stacking energy: -117.266 Base-Backbone interact. energy: -0.722 local terms energy: -124.692125 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.632 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -373.334621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.334621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.515609 (E_RNA) where: Base-Base interactions energy: -262.934 where: short stacking energy: -91.761 Base-Backbone interact. energy: 1.054 local terms energy: -119.738324 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 8.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -352.782726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.782726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.355527 (E_RNA) where: Base-Base interactions energy: -258.236 where: short stacking energy: -95.486 Base-Backbone interact. energy: -1.429 local terms energy: -103.691001 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 10.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -580.524067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.524067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.593669 (E_RNA) where: Base-Base interactions energy: -413.151 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.001 local terms energy: -167.442043 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -560.268517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.268517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.361767 (E_RNA) where: Base-Base interactions energy: -402.076 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.018 local terms energy: -158.267762 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.597 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: 30 Temperature: 1.000000 Total energy: -561.934455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.934455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.138401 (E_RNA) where: Base-Base interactions energy: -408.715 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.044 local terms energy: -153.379814 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -493.609235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.609235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.693690 (E_RNA) where: Base-Base interactions energy: -365.448 where: short stacking energy: -136.391 Base-Backbone interact. energy: 0.274 local terms energy: -130.519618 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -35.094 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: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -478.069801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.069801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.356473 (E_RNA) where: Base-Base interactions energy: -346.890 where: short stacking energy: -134.086 Base-Backbone interact. energy: 1.209 local terms energy: -132.986309 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -431.521210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.521210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.037231 (E_RNA) where: Base-Base interactions energy: -313.302 where: short stacking energy: -120.454 Base-Backbone interact. energy: -1.157 local terms energy: -123.578359 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -469.554008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.554008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.143126 (E_RNA) where: Base-Base interactions energy: -351.254 where: short stacking energy: -131.832 Base-Backbone interact. energy: 1.171 local terms energy: -121.059731 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 1.589 (S_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: 30 Temperature: 1.250000 Total energy: -406.632797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.632797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.738490 (E_RNA) where: Base-Base interactions energy: -299.080 where: short stacking energy: -115.906 Base-Backbone interact. energy: 1.891 local terms energy: -112.589506 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -363.224928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.224928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.471254 (E_RNA) where: Base-Base interactions energy: -263.729 where: short stacking energy: -94.225 Base-Backbone interact. energy: -0.933 local terms energy: -114.419369 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 15.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -351.124430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.124430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.758357 (E_RNA) where: Base-Base interactions energy: -260.477 where: short stacking energy: -98.143 Base-Backbone interact. energy: 0.344 local terms energy: -104.625448 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 13.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -580.773570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.773570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.911454 (E_RNA) where: Base-Base interactions energy: -415.909 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.011 local terms energy: -164.991705 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -571.416347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.416347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.947864 (E_RNA) where: Base-Base interactions energy: -403.045 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.121 local terms energy: -168.781634 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -51.517 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: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -553.444992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.444992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.668511 (E_RNA) where: Base-Base interactions energy: -405.350 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.051 local terms energy: -148.267665 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -488.760774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.760774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.143771 (E_RNA) where: Base-Base interactions energy: -347.448 where: short stacking energy: -124.382 Base-Backbone interact. energy: 0.329 local terms energy: -142.025494 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -30.408 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: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -485.507068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.507068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.567624 (E_RNA) where: Base-Base interactions energy: -350.878 where: short stacking energy: -136.815 Base-Backbone interact. energy: 0.873 local terms energy: -140.494002 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -471.772544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.772544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.965400 (E_RNA) where: Base-Base interactions energy: -339.786 where: short stacking energy: -138.090 Base-Backbone interact. energy: 0.372 local terms energy: -135.552141 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 3.193 (S_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: 31 Temperature: 1.200000 Total energy: -449.900430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.900430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.040030 (E_RNA) where: Base-Base interactions energy: -322.155 where: short stacking energy: -123.912 Base-Backbone interact. energy: 2.089 local terms energy: -130.973766 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -34.961 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: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -379.435984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.435984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.180170 (E_RNA) where: Base-Base interactions energy: -270.905 where: short stacking energy: -107.547 Base-Backbone interact. energy: -1.976 local terms energy: -114.299193 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 7.744 (S_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: 31 Temperature: 1.300000 Total energy: -410.029681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.029681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.555462 (E_RNA) where: Base-Base interactions energy: -305.853 where: short stacking energy: -114.381 Base-Backbone interact. energy: -0.856 local terms energy: -107.846091 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 4.526 (S_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: -338.882553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.882553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.646208 (E_RNA) where: Base-Base interactions energy: -248.887 where: short stacking energy: -88.010 Base-Backbone interact. energy: 1.979 local terms energy: -106.738448 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 14.764 (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: 32 Temperature: 0.900000 Total energy: -579.283599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.283599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.739648 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.002 local terms energy: -175.298079 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -577.594273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.594273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.623356 (E_RNA) where: Base-Base interactions energy: -415.751 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.002 local terms energy: -161.870072 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -49.056 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: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -568.847475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.847475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169329 (E_RNA) where: Base-Base interactions energy: -407.713 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.001 local terms energy: -161.455776 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -495.270631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.270631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.538092 (E_RNA) where: Base-Base interactions energy: -346.849 where: short stacking energy: -134.219 Base-Backbone interact. energy: -0.877 local terms energy: -149.812143 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 2.267 (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: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -490.003052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.003052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.066340 (E_RNA) where: Base-Base interactions energy: -356.446 where: short stacking energy: -142.390 Base-Backbone interact. energy: -0.180 local terms energy: -134.440397 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -487.863091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.863091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.626715 (E_RNA) where: Base-Base interactions energy: -362.273 where: short stacking energy: -135.822 Base-Backbone interact. energy: -0.449 local terms energy: -128.904108 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -35.226 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: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -463.968052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.968052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.534269 (E_RNA) where: Base-Base interactions energy: -342.355 where: short stacking energy: -125.645 Base-Backbone interact. energy: 0.394 local terms energy: -122.573020 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -37.518 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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -386.703575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.703575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.945473 (E_RNA) where: Base-Base interactions energy: -291.425 where: short stacking energy: -114.788 Base-Backbone interact. energy: -0.710 local terms energy: -103.198302 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 8.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -382.995476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.995476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.112534 (E_RNA) where: Base-Base interactions energy: -272.886 where: short stacking energy: -104.989 Base-Backbone interact. energy: 0.859 local terms energy: -119.085053 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 8.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -348.589133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.589133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.390069 (E_RNA) where: Base-Base interactions energy: -257.429 where: short stacking energy: -99.942 Base-Backbone interact. energy: -0.543 local terms energy: -108.418700 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 17.801 (S_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: 33 Temperature: 0.900000 Total energy: -577.259397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.259397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.326541 (E_RNA) where: Base-Base interactions energy: -425.805 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.012 local terms energy: -151.509489 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -575.672640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.940652 (E_RNA) where: Base-Base interactions energy: -411.869 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.000 local terms energy: -164.071517 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -559.147418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.147418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.538293 (E_RNA) where: Base-Base interactions energy: -410.921 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.591 local terms energy: -148.101713 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.391 (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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -490.100117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.100117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.447426 (E_RNA) where: Base-Base interactions energy: -358.661 where: short stacking energy: -142.409 Base-Backbone interact. energy: -1.314 local terms energy: -135.472605 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -34.409 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -482.584155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.584155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.604168 (E_RNA) where: Base-Base interactions energy: -349.105 where: short stacking energy: -120.656 Base-Backbone interact. energy: -0.117 local terms energy: -136.382920 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -32.471 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: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -469.379521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.379521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.182145 (E_RNA) where: Base-Base interactions energy: -340.735 where: short stacking energy: -125.530 Base-Backbone interact. energy: -0.065 local terms energy: -130.382264 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -465.680890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.680890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.797286 (E_RNA) where: Base-Base interactions energy: -338.406 where: short stacking energy: -124.875 Base-Backbone interact. energy: -0.754 local terms energy: -129.637347 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -36.020 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: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -403.072350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.072350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.708834 (E_RNA) where: Base-Base interactions energy: -292.987 where: short stacking energy: -109.769 Base-Backbone interact. energy: 0.364 local terms energy: -115.086486 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -386.745052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.745052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.208327 (E_RNA) where: Base-Base interactions energy: -292.784 where: short stacking energy: -109.074 Base-Backbone interact. energy: -0.108 local terms energy: -101.316260 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 7.463 (S_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: -365.731729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.731729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.964394 (E_RNA) where: Base-Base interactions energy: -256.720 where: short stacking energy: -98.151 Base-Backbone interact. energy: -0.133 local terms energy: -116.111125 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -581.603795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.603795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.760191 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.056 local terms energy: -168.075653 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -569.116907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.116907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.329838 (E_RNA) where: Base-Base interactions energy: -406.099 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.715 local terms energy: -162.515865 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -49.595 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -561.919255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.919255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.004190 (E_RNA) where: Base-Base interactions energy: -403.871 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.003 local terms energy: -158.131074 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -512.787821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.787821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.850655 (E_RNA) where: Base-Base interactions energy: -365.860 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.771 local terms energy: -147.219702 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -487.861356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.861356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.364893 (E_RNA) where: Base-Base interactions energy: -354.364 where: short stacking energy: -133.194 Base-Backbone interact. energy: -0.444 local terms energy: -134.556666 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -464.439316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.439316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.442402 (E_RNA) where: Base-Base interactions energy: -337.716 where: short stacking energy: -120.578 Base-Backbone interact. energy: -0.395 local terms energy: -128.331799 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 2.003 (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: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -470.182800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.182800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.217633 (E_RNA) where: Base-Base interactions energy: -344.351 where: short stacking energy: -138.091 Base-Backbone interact. energy: 0.523 local terms energy: -131.389781 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -36.376 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: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -413.132875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.132875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.231241 (E_RNA) where: Base-Base interactions energy: -303.046 where: short stacking energy: -106.597 Base-Backbone interact. energy: 3.093 local terms energy: -119.278128 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -381.275729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.275729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.141622 (E_RNA) where: Base-Base interactions energy: -284.412 where: short stacking energy: -94.450 Base-Backbone interact. energy: -0.243 local terms energy: -104.486116 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 7.866 (S_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: -348.589976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.589976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.515311 (E_RNA) where: Base-Base interactions energy: -257.042 where: short stacking energy: -97.987 Base-Backbone interact. energy: 0.987 local terms energy: -105.459442 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 12.925 (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: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -577.184470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.184470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.521347 (E_RNA) where: Base-Base interactions energy: -416.105 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.157 local terms energy: -162.364950 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -573.273730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.611541 (E_RNA) where: Base-Base interactions energy: -410.874 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.754 local terms energy: -162.656890 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -570.614576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.614576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.721217 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.031 local terms energy: -164.896902 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -512.611961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.611961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.269402 (E_RNA) where: Base-Base interactions energy: -372.261 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.666 local terms energy: -140.341649 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -39.194 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: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -498.224961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.224961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.968500 (E_RNA) where: Base-Base interactions energy: -372.214 where: short stacking energy: -140.902 Base-Backbone interact. energy: 1.271 local terms energy: -129.026088 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -492.947250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.947250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.435636 (E_RNA) where: Base-Base interactions energy: -369.655 where: short stacking energy: -146.444 Base-Backbone interact. energy: 0.828 local terms energy: -127.923182 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -455.291641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.291641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.570794 (E_RNA) where: Base-Base interactions energy: -331.774 where: short stacking energy: -125.199 Base-Backbone interact. energy: 1.187 local terms energy: -128.983959 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 4.279 (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: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -406.960815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.960815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.168504 (E_RNA) where: Base-Base interactions energy: -292.198 where: short stacking energy: -103.998 Base-Backbone interact. energy: -0.241 local terms energy: -116.730003 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -392.985810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.985810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.470327 (E_RNA) where: Base-Base interactions energy: -301.738 where: short stacking energy: -103.327 Base-Backbone interact. energy: 6.652 local terms energy: -102.383891 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 4.485 (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: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -344.189363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.189363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.702205 (E_RNA) where: Base-Base interactions energy: -249.665 where: short stacking energy: -91.504 Base-Backbone interact. energy: -0.986 local terms energy: -111.051303 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 17.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -579.171062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.171062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.669781 (E_RNA) where: Base-Base interactions energy: -410.525 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.011 local terms energy: -169.133726 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -564.275832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.275832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.392292 (E_RNA) where: Base-Base interactions energy: -397.232 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.002 local terms energy: -167.172303 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -565.644933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.644933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.758077 (E_RNA) where: Base-Base interactions energy: -409.695 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.002 local terms energy: -156.818006 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -490.839899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.839899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.810794 (E_RNA) where: Base-Base interactions energy: -358.975 where: short stacking energy: -132.192 Base-Backbone interact. energy: -0.247 local terms energy: -134.589026 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 2.971 (S_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: 36 Temperature: 1.100000 Total energy: -477.845984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.845984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.160254 (E_RNA) where: Base-Base interactions energy: -343.931 where: short stacking energy: -129.955 Base-Backbone interact. energy: -0.201 local terms energy: -137.028686 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 3.314 (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: 36 Temperature: 1.150000 Total energy: -476.548802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.548802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.997365 (E_RNA) where: Base-Base interactions energy: -353.645 where: short stacking energy: -134.397 Base-Backbone interact. energy: 1.463 local terms energy: -124.816045 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -37.434 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: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -461.090834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.090834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.209739 (E_RNA) where: Base-Base interactions energy: -338.506 where: short stacking energy: -123.547 Base-Backbone interact. energy: -0.483 local terms energy: -128.221067 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -408.093407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.093407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.302132 (E_RNA) where: Base-Base interactions energy: -293.103 where: short stacking energy: -103.635 Base-Backbone interact. energy: -0.694 local terms energy: -117.505153 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -416.042577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.042577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.652694 (E_RNA) where: Base-Base interactions energy: -318.996 where: short stacking energy: -113.329 Base-Backbone interact. energy: 6.717 local terms energy: -106.374182 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -340.150889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.150889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.727621 (E_RNA) where: Base-Base interactions energy: -251.086 where: short stacking energy: -98.088 Base-Backbone interact. energy: -0.282 local terms energy: -97.359464 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -578.781184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.781184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.910227 (E_RNA) where: Base-Base interactions energy: -415.819 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.002 local terms energy: -163.089511 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -580.119188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.119188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.167392 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.001 local terms energy: -159.673166 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.048 (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: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -563.010406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.010406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.163668 (E_RNA) where: Base-Base interactions energy: -403.850 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.180 local terms energy: -159.133468 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -507.292895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.292895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.874062 (E_RNA) where: Base-Base interactions energy: -370.087 where: short stacking energy: -137.867 Base-Backbone interact. energy: -1.050 local terms energy: -138.737531 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -490.432693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.432693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.556968 (E_RNA) where: Base-Base interactions energy: -351.173 where: short stacking energy: -139.007 Base-Backbone interact. energy: -0.818 local terms energy: -141.490796 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -479.459956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.459956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.087383 (E_RNA) where: Base-Base interactions energy: -346.846 where: short stacking energy: -128.092 Base-Backbone interact. energy: -0.336 local terms energy: -134.905582 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -36.447 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: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -471.712815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.712815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.997157 (E_RNA) where: Base-Base interactions energy: -351.033 where: short stacking energy: -131.544 Base-Backbone interact. energy: -0.143 local terms energy: -123.821291 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -413.619257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.619257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.396075 (E_RNA) where: Base-Base interactions energy: -303.064 where: short stacking energy: -111.208 Base-Backbone interact. energy: -0.558 local terms energy: -117.957243 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -396.511618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.511618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.298864 (E_RNA) where: Base-Base interactions energy: -287.484 where: short stacking energy: -104.078 Base-Backbone interact. energy: -0.455 local terms energy: -112.359561 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 3.787 (S_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: -355.194428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.194428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.183667 (E_RNA) where: Base-Base interactions energy: -259.594 where: short stacking energy: -97.171 Base-Backbone interact. energy: -1.096 local terms energy: -105.494124 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -9.470 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 10.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -583.073649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.073649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.345855 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.033 local terms energy: -169.671221 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -52.423 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: 38 Temperature: 0.950000 Total energy: -568.531945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.531945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.658822 (E_RNA) where: Base-Base interactions energy: -415.860 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.001 local terms energy: -152.797270 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -48.133 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: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -551.866586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.866586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.677339 (E_RNA) where: Base-Base interactions energy: -392.463 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.001 local terms energy: -160.213436 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.255 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: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -510.995988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.995988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.137780 (E_RNA) where: Base-Base interactions energy: -363.221 where: short stacking energy: -133.908 Base-Backbone interact. energy: -0.628 local terms energy: -148.288680 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -36.799 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: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -486.742849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.742849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.309700 (E_RNA) where: Base-Base interactions energy: -353.623 where: short stacking energy: -130.494 Base-Backbone interact. energy: 0.128 local terms energy: -136.814367 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -463.608233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.608233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.699341 (E_RNA) where: Base-Base interactions energy: -333.514 where: short stacking energy: -120.884 Base-Backbone interact. energy: -0.779 local terms energy: -131.405931 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -470.797969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.797969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.254270 (E_RNA) where: Base-Base interactions energy: -352.459 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.054 local terms energy: -121.741371 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -397.386672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.386672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.021748 (E_RNA) where: Base-Base interactions energy: -298.584 where: short stacking energy: -104.384 Base-Backbone interact. energy: 2.204 local terms energy: -106.642200 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -378.098830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.098830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.965516 (E_RNA) where: Base-Base interactions energy: -268.006 where: short stacking energy: -108.182 Base-Backbone interact. energy: 0.092 local terms energy: -123.051333 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 12.867 (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: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -374.492285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.492285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.432000 (E_RNA) where: Base-Base interactions energy: -288.857 where: short stacking energy: -112.604 Base-Backbone interact. energy: -1.173 local terms energy: -96.401828 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 11.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -587.939165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.939165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.181685 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.032 local terms energy: -161.881828 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -51.634 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: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -579.244854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.244854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.545377 (E_RNA) where: Base-Base interactions energy: -419.121 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.001 local terms energy: -160.423393 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -49.265 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: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -567.499017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.499017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.827882 (E_RNA) where: Base-Base interactions energy: -413.254 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.001 local terms energy: -154.572306 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -49.735 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: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -517.504963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.504963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.303251 (E_RNA) where: Base-Base interactions energy: -375.246 where: short stacking energy: -138.847 Base-Backbone interact. energy: 0.577 local terms energy: -143.652415 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -496.356907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.356907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.606243 (E_RNA) where: Base-Base interactions energy: -369.824 where: short stacking energy: -144.094 Base-Backbone interact. energy: 0.049 local terms energy: -128.831413 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -475.021633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.021633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.920554 (E_RNA) where: Base-Base interactions energy: -348.258 where: short stacking energy: -130.509 Base-Backbone interact. energy: -0.537 local terms energy: -129.125397 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -451.480511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.480511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.971955 (E_RNA) where: Base-Base interactions energy: -326.350 where: short stacking energy: -123.107 Base-Backbone interact. energy: -1.061 local terms energy: -126.561003 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -34.836 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: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -393.560494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.560494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.561558 (E_RNA) where: Base-Base interactions energy: -281.327 where: short stacking energy: -110.356 Base-Backbone interact. energy: 0.815 local terms energy: -120.049055 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -372.956304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.956304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.336249 (E_RNA) where: Base-Base interactions energy: -275.183 where: short stacking energy: -102.612 Base-Backbone interact. energy: 0.766 local terms energy: -113.919288 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 15.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -379.984992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.984992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.017508 (E_RNA) where: Base-Base interactions energy: -280.051 where: short stacking energy: -105.727 Base-Backbone interact. energy: -0.500 local terms energy: -103.466783 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -575.388395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.388395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.453894 (E_RNA) where: Base-Base interactions energy: -416.925 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.003 local terms energy: -158.525941 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -46.373 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: 40 Temperature: 0.950000 Total energy: -563.780171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.780171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.981661 (E_RNA) where: Base-Base interactions energy: -406.232 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.122 local terms energy: -157.627617 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -51.535 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: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -523.543524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.543524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.856569 (E_RNA) where: Base-Base interactions energy: -375.507 where: short stacking energy: -147.208 Base-Backbone interact. energy: 0.001 local terms energy: -149.351219 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 1.313 (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: 40 Temperature: 1.050000 Total energy: -571.805556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.805556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.130041 (E_RNA) where: Base-Base interactions energy: -415.328 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.403 local terms energy: -156.399152 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -49.410 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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -509.988342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.988342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.673190 (E_RNA) where: Base-Base interactions energy: -383.272 where: short stacking energy: -140.218 Base-Backbone interact. energy: 2.744 local terms energy: -130.144612 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -33.606 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: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -495.008059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.008059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.661839 (E_RNA) where: Base-Base interactions energy: -357.110 where: short stacking energy: -133.974 Base-Backbone interact. energy: -0.430 local terms energy: -138.121392 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -34.514 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: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -458.590389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.590389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.803091 (E_RNA) where: Base-Base interactions energy: -341.156 where: short stacking energy: -124.544 Base-Backbone interact. energy: 0.562 local terms energy: -119.209722 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 1.213 (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: 40 Temperature: 1.250000 Total energy: -404.864325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.864325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.944357 (E_RNA) where: Base-Base interactions energy: -293.098 where: short stacking energy: -102.497 Base-Backbone interact. energy: -0.762 local terms energy: -113.084560 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -381.222171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.222171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.322797 (E_RNA) where: Base-Base interactions energy: -273.608 where: short stacking energy: -99.939 Base-Backbone interact. energy: -1.949 local terms energy: -110.766166 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -412.073556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.073556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.164432 (E_RNA) where: Base-Base interactions energy: -300.400 where: short stacking energy: -118.070 Base-Backbone interact. energy: -2.717 local terms energy: -113.047342 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -576.289540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.289540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.351652 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.172 local terms energy: -154.697971 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -46.548 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -573.974312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.974312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.456212 (E_RNA) where: Base-Base interactions energy: -412.171 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.575 local terms energy: -161.710181 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -51.322 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: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -510.570781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.570781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.195087 (E_RNA) where: Base-Base interactions energy: -371.178 where: short stacking energy: -138.574 Base-Backbone interact. energy: -0.499 local terms energy: -139.518178 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -37.081 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: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -560.472848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.472848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.923920 (E_RNA) where: Base-Base interactions energy: -402.386 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.001 local terms energy: -159.447670 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -507.347973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.347973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.752762 (E_RNA) where: Base-Base interactions energy: -375.437 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.565 local terms energy: -131.751248 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -35.831 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: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -470.841914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.841914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.201547 (E_RNA) where: Base-Base interactions energy: -351.137 where: short stacking energy: -131.723 Base-Backbone interact. energy: 2.918 local terms energy: -124.982764 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -37.876 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: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -496.446664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.446664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.911039 (E_RNA) where: Base-Base interactions energy: -353.612 where: short stacking energy: -127.787 Base-Backbone interact. energy: -0.262 local terms energy: -143.037245 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -382.787904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.787904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.852522 (E_RNA) where: Base-Base interactions energy: -271.826 where: short stacking energy: -103.595 Base-Backbone interact. energy: 0.849 local terms energy: -123.875859 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 12.065 (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: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -398.093783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.093783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.928416 (E_RNA) where: Base-Base interactions energy: -290.435 where: short stacking energy: -102.815 Base-Backbone interact. energy: -1.731 local terms energy: -113.762527 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -436.054490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.054490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.529252 (E_RNA) where: Base-Base interactions energy: -323.241 where: short stacking energy: -115.963 Base-Backbone interact. energy: -1.116 local terms energy: -116.172411 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 4.475 (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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -581.695075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.056967 (E_RNA) where: Base-Base interactions energy: -412.315 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.001 local terms energy: -169.740495 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -50.109 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: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -570.743732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.743732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.874050 (E_RNA) where: Base-Base interactions energy: -411.907 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.005 local terms energy: -158.961786 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -46.880 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: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -569.502460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.502460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.657009 (E_RNA) where: Base-Base interactions energy: -413.319 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.599 local terms energy: -155.738978 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -51.656 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: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -504.452313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.452313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.811970 (E_RNA) where: Base-Base interactions energy: -363.982 where: short stacking energy: -140.119 Base-Backbone interact. energy: -1.031 local terms energy: -140.798957 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -506.036113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.036113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.639937 (E_RNA) where: Base-Base interactions energy: -358.306 where: short stacking energy: -137.870 Base-Backbone interact. energy: -0.921 local terms energy: -147.413194 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -462.276171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.276171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.564098 (E_RNA) where: Base-Base interactions energy: -337.890 where: short stacking energy: -122.044 Base-Backbone interact. energy: 0.311 local terms energy: -125.984618 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -35.289 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: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -473.199652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.199652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.055900 (E_RNA) where: Base-Base interactions energy: -348.850 where: short stacking energy: -120.743 Base-Backbone interact. energy: 1.527 local terms energy: -126.732513 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -360.126989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.126989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.221708 (E_RNA) where: Base-Base interactions energy: -251.962 where: short stacking energy: -94.795 Base-Backbone interact. energy: 1.396 local terms energy: -121.655532 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 12.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -431.227222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.227222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.378326 (E_RNA) where: Base-Base interactions energy: -326.529 where: short stacking energy: -123.446 Base-Backbone interact. energy: -1.072 local terms energy: -107.777465 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -395.311807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.311807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.431157 (E_RNA) where: Base-Base interactions energy: -274.914 where: short stacking energy: -98.299 Base-Backbone interact. energy: -1.948 local terms energy: -124.198755 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -579.453197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.453197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.550189 (E_RNA) where: Base-Base interactions energy: -410.339 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.001 local terms energy: -169.210723 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -48.828 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: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -568.813824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.813824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.068227 (E_RNA) where: Base-Base interactions energy: -410.444 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.009 local terms energy: -158.615553 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -556.881025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.881025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.012819 (E_RNA) where: Base-Base interactions energy: -412.955 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.075 local terms energy: -143.983066 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -508.988487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.988487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.143159 (E_RNA) where: Base-Base interactions energy: -371.915 where: short stacking energy: -141.622 Base-Backbone interact. energy: 0.318 local terms energy: -142.545437 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 5.155 (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: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -485.200313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.200313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.610207 (E_RNA) where: Base-Base interactions energy: -358.077 where: short stacking energy: -135.749 Base-Backbone interact. energy: -0.555 local terms energy: -126.977949 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -479.559053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.559053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.452654 (E_RNA) where: Base-Base interactions energy: -346.659 where: short stacking energy: -125.435 Base-Backbone interact. energy: -0.051 local terms energy: -134.742615 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -489.408034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.408034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.789474 (E_RNA) where: Base-Base interactions energy: -369.655 where: short stacking energy: -142.857 Base-Backbone interact. energy: -0.731 local terms energy: -120.403216 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -431.766167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.766167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.031298 (E_RNA) where: Base-Base interactions energy: -318.009 where: short stacking energy: -124.603 Base-Backbone interact. energy: -1.636 local terms energy: -121.386077 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -383.178428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.178428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.220884 (E_RNA) where: Base-Base interactions energy: -273.435 where: short stacking energy: -105.786 Base-Backbone interact. energy: -0.059 local terms energy: -115.919358 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -393.818299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.818299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.964596 (E_RNA) where: Base-Base interactions energy: -298.805 where: short stacking energy: -107.346 Base-Backbone interact. energy: -1.440 local terms energy: -97.180653 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -583.301520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.301520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793608 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.598 local terms energy: -163.662887 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -570.994909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.994909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.246687 (E_RNA) where: Base-Base interactions energy: -412.907 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.002 local terms energy: -158.337286 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -574.946043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.946043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.103320 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.002 local terms energy: -160.940878 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -47.908 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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -509.411158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.411158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.215451 (E_RNA) where: Base-Base interactions energy: -378.223 where: short stacking energy: -148.434 Base-Backbone interact. energy: -0.210 local terms energy: -135.782786 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -484.462284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.462284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.803685 (E_RNA) where: Base-Base interactions energy: -362.261 where: short stacking energy: -132.876 Base-Backbone interact. energy: -0.190 local terms energy: -122.352135 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -478.639918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.639918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.460083 (E_RNA) where: Base-Base interactions energy: -347.639 where: short stacking energy: -123.012 Base-Backbone interact. energy: 1.410 local terms energy: -134.231277 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -472.379162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.379162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.741206 (E_RNA) where: Base-Base interactions energy: -347.372 where: short stacking energy: -131.080 Base-Backbone interact. energy: -0.239 local terms energy: -126.131049 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -31.685 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: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -446.367343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.367343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.723411 (E_RNA) where: Base-Base interactions energy: -339.029 where: short stacking energy: -133.764 Base-Backbone interact. energy: -0.902 local terms energy: -111.792482 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 5.356 (S_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: -366.737737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.737737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.895497 (E_RNA) where: Base-Base interactions energy: -267.753 where: short stacking energy: -92.211 Base-Backbone interact. energy: -1.420 local terms energy: -102.843721 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -350.815343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.815343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.255839 (E_RNA) where: Base-Base interactions energy: -253.070 where: short stacking energy: -98.251 Base-Backbone interact. energy: 0.110 local terms energy: -111.295759 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 13.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -579.293192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.293192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.512374 (E_RNA) where: Base-Base interactions energy: -423.899 where: short stacking energy: -172.705 Base-Backbone interact. energy: -0.166 local terms energy: -155.543914 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.219 (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: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -574.295535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.295535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.367505 (E_RNA) where: Base-Base interactions energy: -417.497 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.575 local terms energy: -157.452019 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -553.034923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.034923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.311539 (E_RNA) where: Base-Base interactions energy: -397.048 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.065 local terms energy: -157.228628 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -509.681064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.681064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.249120 (E_RNA) where: Base-Base interactions energy: -379.166 where: short stacking energy: -141.474 Base-Backbone interact. energy: 5.441 local terms energy: -137.524055 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -479.829770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.829770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.509136 (E_RNA) where: Base-Base interactions energy: -352.681 where: short stacking energy: -129.669 Base-Backbone interact. energy: -0.308 local terms energy: -128.519333 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 1.679 (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: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -477.243938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.243938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.081266 (E_RNA) where: Base-Base interactions energy: -350.524 where: short stacking energy: -127.031 Base-Backbone interact. energy: 0.437 local terms energy: -127.993967 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -35.726 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: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -484.420401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.420401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.522961 (E_RNA) where: Base-Base interactions energy: -354.982 where: short stacking energy: -133.716 Base-Backbone interact. energy: -0.139 local terms energy: -130.401200 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -35.688 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: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -434.762544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.762544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.720710 (E_RNA) where: Base-Base interactions energy: -314.749 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.601 local terms energy: -125.370462 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 5.958 (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: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -399.834534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.834534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.968524 (E_RNA) where: Base-Base interactions energy: -307.217 where: short stacking energy: -109.091 Base-Backbone interact. energy: -0.707 local terms energy: -96.044970 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -343.162620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.162620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.067439 (E_RNA) where: Base-Base interactions energy: -250.738 where: short stacking energy: -98.088 Base-Backbone interact. energy: 3.698 local terms energy: -105.099783 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -3.419 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -581.076475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.076475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.199892 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.675 local terms energy: -163.888904 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.302 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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -569.179001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.179001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.236878 (E_RNA) where: Base-Base interactions energy: -402.367 where: short stacking energy: -156.324 Base-Backbone interact. energy: -1.173 local terms energy: -165.703255 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.058 (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: 46 Temperature: 1.000000 Total energy: -561.242427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.242427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.604574 (E_RNA) where: Base-Base interactions energy: -399.206 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.596 local terms energy: -161.802800 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -517.211776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.211776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.454701 (E_RNA) where: Base-Base interactions energy: -366.058 where: short stacking energy: -140.275 Base-Backbone interact. energy: -1.675 local terms energy: -150.722439 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -40.080 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: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -493.851550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.851550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.127132 (E_RNA) where: Base-Base interactions energy: -360.080 where: short stacking energy: -144.491 Base-Backbone interact. energy: 2.001 local terms energy: -137.047345 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -38.386 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: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -481.341444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.341444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.174533 (E_RNA) where: Base-Base interactions energy: -353.768 where: short stacking energy: -131.448 Base-Backbone interact. energy: 2.392 local terms energy: -131.798552 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 1.833 (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: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -484.584715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.584715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.884911 (E_RNA) where: Base-Base interactions energy: -358.342 where: short stacking energy: -134.670 Base-Backbone interact. energy: 3.688 local terms energy: -131.230948 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -440.146161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.146161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.865174 (E_RNA) where: Base-Base interactions energy: -324.717 where: short stacking energy: -128.175 Base-Backbone interact. energy: 0.135 local terms energy: -123.283064 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 7.719 (S_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: -403.097683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.097683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.882115 (E_RNA) where: Base-Base interactions energy: -296.641 where: short stacking energy: -106.294 Base-Backbone interact. energy: 0.241 local terms energy: -110.481920 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -330.067269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.067269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.233729 (E_RNA) where: Base-Base interactions energy: -236.104 where: short stacking energy: -80.052 Base-Backbone interact. energy: -0.050 local terms energy: -101.079776 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -570.533643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.533643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.695468 (E_RNA) where: Base-Base interactions energy: -401.189 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.032 local terms energy: -169.474967 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -572.208092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.208092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.749920 (E_RNA) where: Base-Base interactions energy: -402.931 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.283 local terms energy: -169.535847 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -567.857135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.857135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.218504 (E_RNA) where: Base-Base interactions energy: -410.151 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.010 local terms energy: -158.769783 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -506.506293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.506293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.564533 (E_RNA) where: Base-Base interactions energy: -372.103 where: short stacking energy: -131.767 Base-Backbone interact. energy: -0.232 local terms energy: -137.229287 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 3.058 (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: 47 Temperature: 1.100000 Total energy: -482.002493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.002493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.422432 (E_RNA) where: Base-Base interactions energy: -350.826 where: short stacking energy: -131.248 Base-Backbone interact. energy: -0.418 local terms energy: -132.179284 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -488.237404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.237404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.664607 (E_RNA) where: Base-Base interactions energy: -362.908 where: short stacking energy: -136.245 Base-Backbone interact. energy: -0.666 local terms energy: -125.090796 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -469.316286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.316286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.014963 (E_RNA) where: Base-Base interactions energy: -343.280 where: short stacking energy: -127.934 Base-Backbone interact. energy: 1.932 local terms energy: -131.667422 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -35.832 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: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -375.546191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.546191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.354838 (E_RNA) where: Base-Base interactions energy: -270.693 where: short stacking energy: -108.249 Base-Backbone interact. energy: 3.168 local terms energy: -117.705611 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 8.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -445.607012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.607012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.571101 (E_RNA) where: Base-Base interactions energy: -329.401 where: short stacking energy: -116.750 Base-Backbone interact. energy: -0.123 local terms energy: -123.046985 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 6.964 (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: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -359.423891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.423891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.634678 (E_RNA) where: Base-Base interactions energy: -256.360 where: short stacking energy: -96.763 Base-Backbone interact. energy: 0.573 local terms energy: -109.847477 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -580.724459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.724459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.812873 (E_RNA) where: Base-Base interactions energy: -413.962 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.001 local terms energy: -166.918906 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -573.941226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.941226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.132769 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.579 local terms energy: -162.813629 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -569.208513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.208513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.377368 (E_RNA) where: Base-Base interactions energy: -410.752 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.016 local terms energy: -158.608941 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -519.237699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.237699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.686858 (E_RNA) where: Base-Base interactions energy: -370.008 where: short stacking energy: -144.220 Base-Backbone interact. energy: -0.826 local terms energy: -149.852567 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 1.449 (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: 48 Temperature: 1.100000 Total energy: -495.585668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.585668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.069306 (E_RNA) where: Base-Base interactions energy: -356.563 where: short stacking energy: -134.133 Base-Backbone interact. energy: -0.912 local terms energy: -138.936998 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -444.689320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.689320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.143652 (E_RNA) where: Base-Base interactions energy: -321.535 where: short stacking energy: -123.090 Base-Backbone interact. energy: -0.082 local terms energy: -126.526917 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -32.911 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: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -450.117532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.117532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.239936 (E_RNA) where: Base-Base interactions energy: -326.520 where: short stacking energy: -114.613 Base-Backbone interact. energy: 0.676 local terms energy: -130.396063 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -376.219505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.219505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.036805 (E_RNA) where: Base-Base interactions energy: -285.169 where: short stacking energy: -109.748 Base-Backbone interact. energy: 4.636 local terms energy: -105.937356 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -424.641295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.641295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.257837 (E_RNA) where: Base-Base interactions energy: -298.272 where: short stacking energy: -115.437 Base-Backbone interact. energy: -1.208 local terms energy: -135.347598 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 9.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -348.086850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.086850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.896607 (E_RNA) where: Base-Base interactions energy: -247.952 where: short stacking energy: -100.280 Base-Backbone interact. energy: -0.418 local terms energy: -112.527118 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 12.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -584.844030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.844030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.964927 (E_RNA) where: Base-Base interactions energy: -422.192 where: short stacking energy: -173.519 Base-Backbone interact. energy: -0.061 local terms energy: -162.711986 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -49.651 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: 49 Temperature: 0.950000 Total energy: -569.368163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.368163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.533213 (E_RNA) where: Base-Base interactions energy: -408.119 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.001 local terms energy: -162.175739 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -565.958262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.958262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.234530 (E_RNA) where: Base-Base interactions energy: -405.429 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.122 local terms energy: -160.683113 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -511.934384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.934384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.922308 (E_RNA) where: Base-Base interactions energy: -368.420 where: short stacking energy: -133.457 Base-Backbone interact. energy: 0.052 local terms energy: -144.554523 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -461.834358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.834358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.500308 (E_RNA) where: Base-Base interactions energy: -346.897 where: short stacking energy: -129.063 Base-Backbone interact. energy: -0.953 local terms energy: -114.650715 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -34.021 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: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -467.111335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.111335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.748789 (E_RNA) where: Base-Base interactions energy: -349.827 where: short stacking energy: -119.469 Base-Backbone interact. energy: -0.198 local terms energy: -117.722940 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -29.539 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: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -469.737122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.737122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.147222 (E_RNA) where: Base-Base interactions energy: -336.397 where: short stacking energy: -132.115 Base-Backbone interact. energy: 0.089 local terms energy: -138.838409 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -454.995213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.995213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.661979 (E_RNA) where: Base-Base interactions energy: -342.010 where: short stacking energy: -134.201 Base-Backbone interact. energy: -0.494 local terms energy: -120.157707 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 7.667 (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: 49 Temperature: 1.300000 Total energy: -360.193976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.193976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.424636 (E_RNA) where: Base-Base interactions energy: -251.080 where: short stacking energy: -94.580 Base-Backbone interact. energy: -0.830 local terms energy: -119.514808 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 11.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -338.763057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.763057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.316661 (E_RNA) where: Base-Base interactions energy: -236.737 where: short stacking energy: -81.423 Base-Backbone interact. energy: 0.476 local terms energy: -116.055446 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 13.554 (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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -581.981844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.981844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383653 (E_RNA) where: Base-Base interactions energy: -417.874 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.002 local terms energy: -164.507782 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -51.532 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: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -572.198544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.198544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.690989 (E_RNA) where: Base-Base interactions energy: -405.396 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.016 local terms energy: -167.279307 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -49.171 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: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -528.349603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.349603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.400606 (E_RNA) where: Base-Base interactions energy: -378.784 where: short stacking energy: -146.762 Base-Backbone interact. energy: -0.099 local terms energy: -151.517710 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -41.359 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: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -546.249150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.249150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.634706 (E_RNA) where: Base-Base interactions energy: -398.766 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.029 local terms energy: -147.943116 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -488.914957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.914957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.965857 (E_RNA) where: Base-Base interactions energy: -349.019 where: short stacking energy: -125.053 Base-Backbone interact. energy: 0.619 local terms energy: -141.566588 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -492.528952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.528952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.873832 (E_RNA) where: Base-Base interactions energy: -359.620 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.653 local terms energy: -133.601035 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -483.356942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.356942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.813762 (E_RNA) where: Base-Base interactions energy: -357.674 where: short stacking energy: -136.231 Base-Backbone interact. energy: -0.437 local terms energy: -126.732103 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -436.704152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.704152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.807605 (E_RNA) where: Base-Base interactions energy: -316.819 where: short stacking energy: -121.837 Base-Backbone interact. energy: 0.510 local terms energy: -131.157218 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 10.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -340.094128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.094128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.672664 (E_RNA) where: Base-Base interactions energy: -251.609 where: short stacking energy: -92.382 Base-Backbone interact. energy: -0.223 local terms energy: -98.840510 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: 10.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -380.174537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.174537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.654170 (E_RNA) where: Base-Base interactions energy: -281.011 where: short stacking energy: -95.737 Base-Backbone interact. energy: 4.964 local terms energy: -105.607019 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -581.583052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.583052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.616324 (E_RNA) where: Base-Base interactions energy: -418.174 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.010 local terms energy: -163.433088 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -575.576080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.576080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.757110 (E_RNA) where: Base-Base interactions energy: -414.000 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.000 local terms energy: -162.631562 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -521.091646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.091646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.646448 (E_RNA) where: Base-Base interactions energy: -375.345 where: short stacking energy: -143.142 Base-Backbone interact. energy: -0.093 local terms energy: -147.208270 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -36.666 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: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -553.363147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.363147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.402703 (E_RNA) where: Base-Base interactions energy: -403.252 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.068 local terms energy: -150.711697 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -502.389186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.389186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.197904 (E_RNA) where: Base-Base interactions energy: -360.466 where: short stacking energy: -138.923 Base-Backbone interact. energy: -0.545 local terms energy: -144.187444 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 2.809 (S_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: -502.273888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.273888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.635492 (E_RNA) where: Base-Base interactions energy: -371.615 where: short stacking energy: -136.047 Base-Backbone interact. energy: 0.520 local terms energy: -132.540715 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -461.666019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.666019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.100346 (E_RNA) where: Base-Base interactions energy: -334.392 where: short stacking energy: -118.809 Base-Backbone interact. energy: -0.568 local terms energy: -128.251973 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -437.665960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.665960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.359067 (E_RNA) where: Base-Base interactions energy: -315.242 where: short stacking energy: -116.649 Base-Backbone interact. energy: 0.959 local terms energy: -133.076409 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 9.693 (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: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -332.447644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.447644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.477659 (E_RNA) where: Base-Base interactions energy: -244.528 where: short stacking energy: -88.580 Base-Backbone interact. energy: 1.657 local terms energy: -97.606544 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 8.030 (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: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -411.684215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.684215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.166552 (E_RNA) where: Base-Base interactions energy: -307.467 where: short stacking energy: -107.342 Base-Backbone interact. energy: -0.342 local terms energy: -105.570180 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -574.010179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.010179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.095892 (E_RNA) where: Base-Base interactions energy: -412.705 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.026 local terms energy: -162.814750 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -577.824947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.824947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.989466 (E_RNA) where: Base-Base interactions energy: -408.521 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.000 local terms energy: -169.468091 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -552.363411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.363411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.769682 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.048 local terms energy: -144.488000 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -517.326033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.326033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.433193 (E_RNA) where: Base-Base interactions energy: -368.626 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.411 local terms energy: -151.396380 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 3.107 (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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -489.061613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.061613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.725197 (E_RNA) where: Base-Base interactions energy: -352.165 where: short stacking energy: -134.406 Base-Backbone interact. energy: -0.202 local terms energy: -140.358144 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -497.477306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.477306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.111074 (E_RNA) where: Base-Base interactions energy: -368.058 where: short stacking energy: -133.792 Base-Backbone interact. energy: 2.170 local terms energy: -136.223675 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -449.680949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.680949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.869583 (E_RNA) where: Base-Base interactions energy: -330.199 where: short stacking energy: -120.634 Base-Backbone interact. energy: -0.467 local terms energy: -131.203295 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 12.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -468.349759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.349759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.180239 (E_RNA) where: Base-Base interactions energy: -353.057 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.485 local terms energy: -115.637472 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -31.279 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: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -393.813115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.813115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.409658 (E_RNA) where: Base-Base interactions energy: -299.505 where: short stacking energy: -110.679 Base-Backbone interact. energy: 3.325 local terms energy: -101.616414 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -321.841642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.841642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.502768 (E_RNA) where: Base-Base interactions energy: -229.888 where: short stacking energy: -90.233 Base-Backbone interact. energy: 1.537 local terms energy: -101.151833 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -578.054728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.054728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.368112 (E_RNA) where: Base-Base interactions energy: -416.031 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.532 local terms energy: -161.971832 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -567.892959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.892959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.389380 (E_RNA) where: Base-Base interactions energy: -407.395 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.124 local terms energy: -160.870099 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -49.239 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: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -567.601367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.601367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.804771 (E_RNA) where: Base-Base interactions energy: -410.628 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.004 local terms energy: -157.173009 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -515.089326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.089326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.575728 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -140.224 Base-Backbone interact. energy: -0.501 local terms energy: -148.396727 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -34.659 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: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -505.381042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.381042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.985420 (E_RNA) where: Base-Base interactions energy: -363.298 where: short stacking energy: -139.284 Base-Backbone interact. energy: -0.116 local terms energy: -142.571196 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -480.258070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.258070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.836578 (E_RNA) where: Base-Base interactions energy: -344.621 where: short stacking energy: -129.231 Base-Backbone interact. energy: -0.921 local terms energy: -136.294804 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -34.337 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: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -450.862637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.862637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.153015 (E_RNA) where: Base-Base interactions energy: -336.485 where: short stacking energy: -124.141 Base-Backbone interact. energy: -0.154 local terms energy: -119.513889 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -32.785 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: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -461.185553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.185553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.278400 (E_RNA) where: Base-Base interactions energy: -336.841 where: short stacking energy: -115.022 Base-Backbone interact. energy: -0.544 local terms energy: -125.410365 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -378.738210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.738210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.180855 (E_RNA) where: Base-Base interactions energy: -284.890 where: short stacking energy: -104.547 Base-Backbone interact. energy: 2.051 local terms energy: -103.251010 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.909 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -370.539979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.539979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.973288 (E_RNA) where: Base-Base interactions energy: -262.363 where: short stacking energy: -92.990 Base-Backbone interact. energy: -0.633 local terms energy: -112.977135 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -576.736387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.736387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.180907 (E_RNA) where: Base-Base interactions energy: -417.666 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.075 local terms energy: -159.440684 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -569.147826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.147826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.229566 (E_RNA) where: Base-Base interactions energy: -418.949 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.006 local terms energy: -150.963054 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -564.805444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.805444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.045885 (E_RNA) where: Base-Base interactions energy: -408.556 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.025 local terms energy: -156.464872 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -47.935 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: 54 Temperature: 1.050000 Total energy: -514.485868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.485868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.784031 (E_RNA) where: Base-Base interactions energy: -373.966 where: short stacking energy: -143.930 Base-Backbone interact. energy: -0.430 local terms energy: -141.388044 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -38.940 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: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -487.818423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.818423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.450068 (E_RNA) where: Base-Base interactions energy: -356.775 where: short stacking energy: -131.467 Base-Backbone interact. energy: 0.196 local terms energy: -131.871679 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -33.307 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: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -497.248178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.248178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.136838 (E_RNA) where: Base-Base interactions energy: -362.657 where: short stacking energy: -136.010 Base-Backbone interact. energy: 0.460 local terms energy: -136.940146 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 1.889 (S_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: 54 Temperature: 1.200000 Total energy: -488.175760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.175760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.451151 (E_RNA) where: Base-Base interactions energy: -353.390 where: short stacking energy: -125.486 Base-Backbone interact. energy: -0.705 local terms energy: -134.624843 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -435.355828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.355828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.006600 (E_RNA) where: Base-Base interactions energy: -312.880 where: short stacking energy: -111.388 Base-Backbone interact. energy: 0.526 local terms energy: -124.652698 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 1.651 (S_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: 54 Temperature: 1.300000 Total energy: -387.194880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.194880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.340361 (E_RNA) where: Base-Base interactions energy: -286.947 where: short stacking energy: -96.494 Base-Backbone interact. energy: -0.546 local terms energy: -105.847155 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -369.343289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.343289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.247565 (E_RNA) where: Base-Base interactions energy: -264.751 where: short stacking energy: -110.984 Base-Backbone interact. energy: 0.264 local terms energy: -112.760522 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -585.163523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.163523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.515013 (E_RNA) where: Base-Base interactions energy: -419.207 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.336 local terms energy: -165.971451 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -572.147109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.147109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.476097 (E_RNA) where: Base-Base interactions energy: -410.794 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.030 local terms energy: -161.652357 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -50.889 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: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -568.790118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.790118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.898749 (E_RNA) where: Base-Base interactions energy: -408.046 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.053 local terms energy: -163.087593 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -516.007238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.007238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.764156 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -138.737 Base-Backbone interact. energy: -0.703 local terms energy: -126.387903 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -39.732 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: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -503.590005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.590005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.767432 (E_RNA) where: Base-Base interactions energy: -379.445 where: short stacking energy: -140.019 Base-Backbone interact. energy: -0.477 local terms energy: -123.845433 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -483.405637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.405637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.954449 (E_RNA) where: Base-Base interactions energy: -355.376 where: short stacking energy: -131.977 Base-Backbone interact. energy: -1.055 local terms energy: -130.523975 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 3.549 (S_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: 55 Temperature: 1.200000 Total energy: -473.390996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.390996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.878229 (E_RNA) where: Base-Base interactions energy: -347.547 where: short stacking energy: -128.364 Base-Backbone interact. energy: 4.248 local terms energy: -130.578538 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -31.402 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: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -462.570298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.570298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.895896 (E_RNA) where: Base-Base interactions energy: -344.032 where: short stacking energy: -125.124 Base-Backbone interact. energy: 0.110 local terms energy: -122.595189 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -395.601109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.601109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.282234 (E_RNA) where: Base-Base interactions energy: -290.410 where: short stacking energy: -104.299 Base-Backbone interact. energy: -0.858 local terms energy: -107.285016 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -373.758101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.758101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.000015 (E_RNA) where: Base-Base interactions energy: -270.833 where: short stacking energy: -99.293 Base-Backbone interact. energy: -0.461 local terms energy: -109.705492 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -16.520 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: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -572.927791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.927791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067135 (E_RNA) where: Base-Base interactions energy: -416.666 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.131 local terms energy: -156.269247 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -563.444779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.444779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.604018 (E_RNA) where: Base-Base interactions energy: -401.464 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.001 local terms energy: -162.426659 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -571.375298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.375298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.616804 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.170 local terms energy: -162.537951 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -516.344197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.344197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.024971 (E_RNA) where: Base-Base interactions energy: -366.610 where: short stacking energy: -137.591 Base-Backbone interact. energy: 0.346 local terms energy: -151.760677 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -521.750205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.750205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.834004 (E_RNA) where: Base-Base interactions energy: -377.708 where: short stacking energy: -144.874 Base-Backbone interact. energy: 0.710 local terms energy: -144.836537 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -39.989 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: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -503.783206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.783206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.272365 (E_RNA) where: Base-Base interactions energy: -366.139 where: short stacking energy: -138.898 Base-Backbone interact. energy: 0.548 local terms energy: -138.681392 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -37.244 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: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -486.465097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.465097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.664945 (E_RNA) where: Base-Base interactions energy: -364.704 where: short stacking energy: -132.196 Base-Backbone interact. energy: 1.012 local terms energy: -123.972801 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -35.102 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: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -463.854552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.854552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.907911 (E_RNA) where: Base-Base interactions energy: -343.344 where: short stacking energy: -127.948 Base-Backbone interact. energy: -0.086 local terms energy: -124.478033 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 4.053 (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: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -377.345321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.345321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.932594 (E_RNA) where: Base-Base interactions energy: -272.029 where: short stacking energy: -97.368 Base-Backbone interact. energy: 4.287 local terms energy: -115.190825 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -379.696932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.696932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.982039 (E_RNA) where: Base-Base interactions energy: -276.850 where: short stacking energy: -95.639 Base-Backbone interact. energy: 0.367 local terms energy: -109.498825 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 6.285 (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: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -571.479358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.479358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586634 (E_RNA) where: Base-Base interactions energy: -414.228 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.007 local terms energy: -157.351279 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -47.222 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: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -576.621236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.621236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.623379 (E_RNA) where: Base-Base interactions energy: -421.826 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.152 local terms energy: -154.646021 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -564.520517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.520517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.810695 (E_RNA) where: Base-Base interactions energy: -400.203 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.002 local terms energy: -164.605586 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -508.619941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.619941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.445982 (E_RNA) where: Base-Base interactions energy: -360.829 where: short stacking energy: -137.559 Base-Backbone interact. energy: 2.636 local terms energy: -152.252671 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -527.015210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.015210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.432316 (E_RNA) where: Base-Base interactions energy: -386.126 where: short stacking energy: -141.986 Base-Backbone interact. energy: 0.196 local terms energy: -141.501482 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -501.209837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.209837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.169898 (E_RNA) where: Base-Base interactions energy: -376.398 where: short stacking energy: -144.405 Base-Backbone interact. energy: 1.657 local terms energy: -127.428298 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -37.630 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: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -505.649512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.649512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.947206 (E_RNA) where: Base-Base interactions energy: -366.520 where: short stacking energy: -139.348 Base-Backbone interact. energy: 2.010 local terms energy: -141.437122 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -453.087271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.087271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.342715 (E_RNA) where: Base-Base interactions energy: -329.902 where: short stacking energy: -118.382 Base-Backbone interact. energy: 2.749 local terms energy: -129.189952 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 3.255 (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: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -379.275479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.275479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.737885 (E_RNA) where: Base-Base interactions energy: -280.242 where: short stacking energy: -99.583 Base-Backbone interact. energy: -0.884 local terms energy: -105.611827 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 7.462 (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: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -377.962380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.962380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.865561 (E_RNA) where: Base-Base interactions energy: -283.887 where: short stacking energy: -103.796 Base-Backbone interact. energy: -0.156 local terms energy: -97.823085 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -574.953918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.953918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.088866 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.013 local terms energy: -160.271102 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -570.075693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.075693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.272055 (E_RNA) where: Base-Base interactions energy: -405.050 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.004 local terms energy: -165.217621 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -567.637996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.637996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.800740 (E_RNA) where: Base-Base interactions energy: -409.605 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.006 local terms energy: -158.189877 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -515.913573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.913573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.015683 (E_RNA) where: Base-Base interactions energy: -375.795 where: short stacking energy: -146.364 Base-Backbone interact. energy: -1.771 local terms energy: -140.449692 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -40.242 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: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -496.045170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.045170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.106370 (E_RNA) where: Base-Base interactions energy: -370.653 where: short stacking energy: -139.881 Base-Backbone interact. energy: 0.868 local terms energy: -128.674625 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -497.354717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.354717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.840800 (E_RNA) where: Base-Base interactions energy: -356.021 where: short stacking energy: -134.938 Base-Backbone interact. energy: -1.075 local terms energy: -140.744822 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -37.707 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: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -455.912252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.912252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.057281 (E_RNA) where: Base-Base interactions energy: -329.845 where: short stacking energy: -124.281 Base-Backbone interact. energy: -1.207 local terms energy: -127.005243 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -485.962351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.962351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.123565 (E_RNA) where: Base-Base interactions energy: -346.165 where: short stacking energy: -124.781 Base-Backbone interact. energy: 0.749 local terms energy: -141.707634 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -38.629 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: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -386.605740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.605740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.743353 (E_RNA) where: Base-Base interactions energy: -288.421 where: short stacking energy: -109.817 Base-Backbone interact. energy: 1.047 local terms energy: -106.369336 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -351.983403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.983403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.353686 (E_RNA) where: Base-Base interactions energy: -258.897 where: short stacking energy: -96.105 Base-Backbone interact. energy: 5.240 local terms energy: -111.146716 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 12.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -584.003062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.003062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.040445 (E_RNA) where: Base-Base interactions energy: -415.890 where: short stacking energy: -159.883 Base-Backbone interact. energy: 0.057 local terms energy: -170.626133 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -564.713145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.713145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.750779 (E_RNA) where: Base-Base interactions energy: -403.010 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.003 local terms energy: -161.737987 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -553.450029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.450029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.701463 (E_RNA) where: Base-Base interactions energy: -398.401 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.004 local terms energy: -155.296080 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -45.720 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: 59 Temperature: 1.050000 Total energy: -518.883917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.883917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.796207 (E_RNA) where: Base-Base interactions energy: -383.140 where: short stacking energy: -143.879 Base-Backbone interact. energy: 1.163 local terms energy: -137.819476 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -38.545 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: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -518.187003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.187003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.072541 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -137.147 Base-Backbone interact. energy: -0.523 local terms energy: -144.245016 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -511.716142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.716142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.983730 (E_RNA) where: Base-Base interactions energy: -369.483 where: short stacking energy: -140.405 Base-Backbone interact. energy: 5.639 local terms energy: -149.139648 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -467.518314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.518314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.180049 (E_RNA) where: Base-Base interactions energy: -340.612 where: short stacking energy: -122.744 Base-Backbone interact. energy: -0.610 local terms energy: -127.432897 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -469.978015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.978015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.996932 (E_RNA) where: Base-Base interactions energy: -348.258 where: short stacking energy: -129.262 Base-Backbone interact. energy: 9.022 local terms energy: -131.760180 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -37.037 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: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -373.023399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.023399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.618213 (E_RNA) where: Base-Base interactions energy: -297.585 where: short stacking energy: -103.487 Base-Backbone interact. energy: -0.330 local terms energy: -85.703365 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 10.595 (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: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -373.847325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.847325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.678350 (E_RNA) where: Base-Base interactions energy: -266.275 where: short stacking energy: -93.902 Base-Backbone interact. energy: -0.204 local terms energy: -116.482300 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -582.080135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.080135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.217166 (E_RNA) where: Base-Base interactions energy: -415.461 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.004 local terms energy: -166.752452 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -50.735 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: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -574.088162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.088162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.318005 (E_RNA) where: Base-Base interactions energy: -408.922 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.289 local terms energy: -165.106914 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -49.299 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: 60 Temperature: 1.000000 Total energy: -562.316869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.316869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.385020 (E_RNA) where: Base-Base interactions energy: -408.706 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.007 local terms energy: -153.671622 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -511.891457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.891457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.322642 (E_RNA) where: Base-Base interactions energy: -363.957 where: short stacking energy: -139.997 Base-Backbone interact. energy: 0.280 local terms energy: -149.645660 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 1.431 (S_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: -507.072194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.072194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.355262 (E_RNA) where: Base-Base interactions energy: -365.868 where: short stacking energy: -131.230 Base-Backbone interact. energy: -0.850 local terms energy: -140.637179 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -494.095149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.095149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.812642 (E_RNA) where: Base-Base interactions energy: -345.822 where: short stacking energy: -120.112 Base-Backbone interact. energy: -0.057 local terms energy: -149.020105 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -491.566614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.566614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.139660 (E_RNA) where: Base-Base interactions energy: -365.368 where: short stacking energy: -133.894 Base-Backbone interact. energy: 0.026 local terms energy: -127.829237 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -462.306826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.306826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.147387 (E_RNA) where: Base-Base interactions energy: -335.422 where: short stacking energy: -112.782 Base-Backbone interact. energy: 2.461 local terms energy: -132.186801 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -377.293617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.293617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.841694 (E_RNA) where: Base-Base interactions energy: -280.761 where: short stacking energy: -99.762 Base-Backbone interact. energy: -0.402 local terms energy: -99.678940 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 3.548 (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: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -386.893523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.893523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.604453 (E_RNA) where: Base-Base interactions energy: -288.053 where: short stacking energy: -105.096 Base-Backbone interact. energy: 4.869 local terms energy: -111.419637 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -581.135580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.135580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.227550 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.330 local terms energy: -160.853238 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -579.232453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.232453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.409843 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.279 local terms energy: -165.691023 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -565.793181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.793181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.077006 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -162.216 Base-Backbone interact. energy: 0.826 local terms energy: -155.856578 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -520.340105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.340105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.584532 (E_RNA) where: Base-Base interactions energy: -378.328 where: short stacking energy: -142.481 Base-Backbone interact. energy: -1.028 local terms energy: -141.228422 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -502.435836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.435836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.077351 (E_RNA) where: Base-Base interactions energy: -364.378 where: short stacking energy: -135.489 Base-Backbone interact. energy: -1.486 local terms energy: -137.213192 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -477.526284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.526284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.211188 (E_RNA) where: Base-Base interactions energy: -349.062 where: short stacking energy: -132.320 Base-Backbone interact. energy: -0.206 local terms energy: -129.163718 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -494.669295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.669295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.706613 (E_RNA) where: Base-Base interactions energy: -364.687 where: short stacking energy: -126.024 Base-Backbone interact. energy: 3.640 local terms energy: -133.659646 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -416.379796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.379796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.060202 (E_RNA) where: Base-Base interactions energy: -305.556 where: short stacking energy: -107.445 Base-Backbone interact. energy: 3.855 local terms energy: -116.359601 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -25.186 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: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -463.013754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.013754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.857651 (E_RNA) where: Base-Base interactions energy: -345.918 where: short stacking energy: -122.628 Base-Backbone interact. energy: 0.436 local terms energy: -118.375847 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -439.149672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.149672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.936095 (E_RNA) where: Base-Base interactions energy: -329.216 where: short stacking energy: -107.857 Base-Backbone interact. energy: -0.368 local terms energy: -110.351678 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -27.575 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: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -585.726915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.726915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.887416 (E_RNA) where: Base-Base interactions energy: -417.898 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.290 local terms energy: -167.698918 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -49.537 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: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -568.565239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.565239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705864 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.021 local terms energy: -154.458838 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -46.698 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: 62 Temperature: 1.000000 Total energy: -566.678645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.678645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.867175 (E_RNA) where: Base-Base interactions energy: -408.255 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.006 local terms energy: -159.089432 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -524.797802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.797802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.147732 (E_RNA) where: Base-Base interactions energy: -396.654 where: short stacking energy: -140.910 Base-Backbone interact. energy: 1.936 local terms energy: -130.429494 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -38.469 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: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -489.085211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.085211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.291679 (E_RNA) where: Base-Base interactions energy: -367.126 where: short stacking energy: -134.737 Base-Backbone interact. energy: 0.652 local terms energy: -124.195947 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 1.206 (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: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -500.357020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.357020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.771982 (E_RNA) where: Base-Base interactions energy: -365.448 where: short stacking energy: -136.355 Base-Backbone interact. energy: -0.531 local terms energy: -137.792527 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 3.415 (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: 62 Temperature: 1.200000 Total energy: -497.133050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.133050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.280872 (E_RNA) where: Base-Base interactions energy: -348.793 where: short stacking energy: -138.176 Base-Backbone interact. energy: -0.173 local terms energy: -150.314572 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -38.689 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: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -411.485173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.485173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.485342 (E_RNA) where: Base-Base interactions energy: -297.304 where: short stacking energy: -104.231 Base-Backbone interact. energy: -1.496 local terms energy: -115.685531 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -23.947 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: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -453.823449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.823449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.949366 (E_RNA) where: Base-Base interactions energy: -323.641 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.282 local terms energy: -132.026490 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -454.091668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.091668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.009236 (E_RNA) where: Base-Base interactions energy: -334.903 where: short stacking energy: -125.970 Base-Backbone interact. energy: 2.994 local terms energy: -123.100298 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -582.921566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.921566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.147598 (E_RNA) where: Base-Base interactions energy: -423.657 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.003 local terms energy: -159.486946 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -50.269 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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -570.314516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.314516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.447707 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.000 local terms energy: -160.647160 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -567.341051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.341051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.432887 (E_RNA) where: Base-Base interactions energy: -409.316 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.043 local terms energy: -158.073499 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -525.787840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.787840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.129934 (E_RNA) where: Base-Base interactions energy: -385.757 where: short stacking energy: -144.794 Base-Backbone interact. energy: -0.808 local terms energy: -139.565121 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -497.735343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.735343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.293103 (E_RNA) where: Base-Base interactions energy: -362.476 where: short stacking energy: -131.282 Base-Backbone interact. energy: -0.902 local terms energy: -135.313860 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -497.753301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.753301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.853023 (E_RNA) where: Base-Base interactions energy: -368.851 where: short stacking energy: -136.468 Base-Backbone interact. energy: 0.606 local terms energy: -130.607965 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -489.768823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.768823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.239190 (E_RNA) where: Base-Base interactions energy: -364.595 where: short stacking energy: -140.077 Base-Backbone interact. energy: 0.365 local terms energy: -127.008449 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -460.095575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.095575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.025923 (E_RNA) where: Base-Base interactions energy: -338.291 where: short stacking energy: -121.775 Base-Backbone interact. energy: 3.627 local terms energy: -127.361717 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 1.930 (S_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: 63 Temperature: 1.300000 Total energy: -388.690598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.690598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.772342 (E_RNA) where: Base-Base interactions energy: -280.403 where: short stacking energy: -99.398 Base-Backbone interact. energy: 0.700 local terms energy: -112.902162 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -450.299314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.299314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.987538 (E_RNA) where: Base-Base interactions energy: -347.191 where: short stacking energy: -125.262 Base-Backbone interact. energy: -0.053 local terms energy: -103.743544 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -582.320915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.320915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.436282 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.135 local terms energy: -164.321555 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -564.427563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.427563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.588816 (E_RNA) where: Base-Base interactions energy: -406.494 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.000 local terms energy: -158.094234 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -50.923 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: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -530.513880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.513880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.719535 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -148.525 Base-Backbone interact. energy: -0.947 local terms energy: -130.392781 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -561.664228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.664228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.834553 (E_RNA) where: Base-Base interactions energy: -401.161 where: short stacking energy: -156.694 Base-Backbone interact. energy: 0.004 local terms energy: -160.734846 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -506.535526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.535526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.725648 (E_RNA) where: Base-Base interactions energy: -374.511 where: short stacking energy: -138.911 Base-Backbone interact. energy: 0.756 local terms energy: -132.971138 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -487.438351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.438351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.323213 (E_RNA) where: Base-Base interactions energy: -357.291 where: short stacking energy: -134.353 Base-Backbone interact. energy: -1.515 local terms energy: -130.516760 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -477.200557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.200557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.961516 (E_RNA) where: Base-Base interactions energy: -351.691 where: short stacking energy: -123.750 Base-Backbone interact. energy: -0.162 local terms energy: -127.108475 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -498.630977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.630977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.150462 (E_RNA) where: Base-Base interactions energy: -372.943 where: short stacking energy: -138.982 Base-Backbone interact. energy: 4.933 local terms energy: -132.772703 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -468.118634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.118634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.154532 (E_RNA) where: Base-Base interactions energy: -344.525 where: short stacking energy: -128.908 Base-Backbone interact. energy: -0.063 local terms energy: -124.566911 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -380.830823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.830823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.784775 (E_RNA) where: Base-Base interactions energy: -276.162 where: short stacking energy: -97.680 Base-Backbone interact. energy: 1.437 local terms energy: -112.059039 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -26.537 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: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -581.916197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.916197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.232924 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.001 local terms energy: -162.736121 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -574.541183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.541183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.890953 (E_RNA) where: Base-Base interactions energy: -406.726 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.333 local terms energy: -167.832462 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -532.488196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.488196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.715002 (E_RNA) where: Base-Base interactions energy: -397.113 where: short stacking energy: -150.174 Base-Backbone interact. energy: 1.546 local terms energy: -138.147916 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -37.658 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: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -565.127473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.127473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.307329 (E_RNA) where: Base-Base interactions energy: -401.967 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.450 local terms energy: -163.889694 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -502.427528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.427528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.834640 (E_RNA) where: Base-Base interactions energy: -369.836 where: short stacking energy: -144.294 Base-Backbone interact. energy: 5.167 local terms energy: -138.164775 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -480.998303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.998303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.220311 (E_RNA) where: Base-Base interactions energy: -344.376 where: short stacking energy: -123.735 Base-Backbone interact. energy: -1.779 local terms energy: -138.065451 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -491.426132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.426132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.638631 (E_RNA) where: Base-Base interactions energy: -349.941 where: short stacking energy: -130.912 Base-Backbone interact. energy: 0.698 local terms energy: -142.665598 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -469.957481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.957481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.551161 (E_RNA) where: Base-Base interactions energy: -333.850 where: short stacking energy: -124.154 Base-Backbone interact. energy: -1.320 local terms energy: -136.221056 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -459.452659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.452659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.599322 (E_RNA) where: Base-Base interactions energy: -347.619 where: short stacking energy: -134.616 Base-Backbone interact. energy: -1.536 local terms energy: -112.443949 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -382.135628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.135628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.555291 (E_RNA) where: Base-Base interactions energy: -278.871 where: short stacking energy: -104.626 Base-Backbone interact. energy: 1.766 local terms energy: -112.449946 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 7.420 (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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -580.733001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.733001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.799587 (E_RNA) where: Base-Base interactions energy: -421.371 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.001 local terms energy: -159.427785 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -572.317901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.317901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.533203 (E_RNA) where: Base-Base interactions energy: -415.247 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.594 local terms energy: -157.457114 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -557.830366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.830366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.049725 (E_RNA) where: Base-Base interactions energy: -402.144 where: short stacking energy: -151.085 Base-Backbone interact. energy: -0.001 local terms energy: -155.904633 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -47.035 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: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -533.755169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.755169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.281674 (E_RNA) where: Base-Base interactions energy: -389.866 where: short stacking energy: -149.572 Base-Backbone interact. energy: 3.864 local terms energy: -148.279486 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -502.187884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.187884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.767692 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -138.801 Base-Backbone interact. energy: 1.592 local terms energy: -133.357505 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -37.535 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: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -483.679106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.679106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.050032 (E_RNA) where: Base-Base interactions energy: -355.162 where: short stacking energy: -131.137 Base-Backbone interact. energy: 0.512 local terms energy: -131.400183 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -481.929461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.929461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.437631 (E_RNA) where: Base-Base interactions energy: -357.312 where: short stacking energy: -129.921 Base-Backbone interact. energy: 0.754 local terms energy: -129.879666 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 4.508 (S_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: 66 Temperature: 1.250000 Total energy: -475.070861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.070861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.866485 (E_RNA) where: Base-Base interactions energy: -353.120 where: short stacking energy: -133.309 Base-Backbone interact. energy: 0.567 local terms energy: -126.313955 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -36.163 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: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -490.224740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.224740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.162557 (E_RNA) where: Base-Base interactions energy: -370.736 where: short stacking energy: -143.115 Base-Backbone interact. energy: 2.097 local terms energy: -123.523910 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -371.435352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.435352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.182625 (E_RNA) where: Base-Base interactions energy: -272.349 where: short stacking energy: -104.067 Base-Backbone interact. energy: -0.635 local terms energy: -105.301668 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -573.709976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.709976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.824912 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.213 local terms energy: -158.692480 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.697 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: 67 Temperature: 0.950000 Total energy: -572.534843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.534843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.506667 (E_RNA) where: Base-Base interactions energy: -406.514 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.035 local terms energy: -167.420788 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -561.660950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.660950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.748655 (E_RNA) where: Base-Base interactions energy: -406.444 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.004 local terms energy: -155.300653 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.213 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: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -524.488277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.488277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.879595 (E_RNA) where: Base-Base interactions energy: -378.062 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.081 local terms energy: -146.736650 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -499.040975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.040975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.568688 (E_RNA) where: Base-Base interactions energy: -368.683 where: short stacking energy: -135.933 Base-Backbone interact. energy: 1.164 local terms energy: -133.049486 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -34.678 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -496.744805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.744805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.778100 (E_RNA) where: Base-Base interactions energy: -361.241 where: short stacking energy: -139.962 Base-Backbone interact. energy: -0.642 local terms energy: -137.895515 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -470.464498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.464498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.493150 (E_RNA) where: Base-Base interactions energy: -347.990 where: short stacking energy: -129.245 Base-Backbone interact. energy: -1.051 local terms energy: -124.452139 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -492.673479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.673479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.883803 (E_RNA) where: Base-Base interactions energy: -357.686 where: short stacking energy: -134.366 Base-Backbone interact. energy: 0.219 local terms energy: -136.417287 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -38.798 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -466.399125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.399125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.321809 (E_RNA) where: Base-Base interactions energy: -355.467 where: short stacking energy: -139.162 Base-Backbone interact. energy: -0.858 local terms energy: -111.996961 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -370.404077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.404077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.096210 (E_RNA) where: Base-Base interactions energy: -274.086 where: short stacking energy: -97.322 Base-Backbone interact. energy: 1.891 local terms energy: -103.518076 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -576.078777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.078777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.414391 (E_RNA) where: Base-Base interactions energy: -418.284 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.002 local terms energy: -158.129181 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -47.912 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -573.063108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.063108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.104587 (E_RNA) where: Base-Base interactions energy: -411.711 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.041 local terms energy: -161.352439 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -566.444513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.444513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.474304 (E_RNA) where: Base-Base interactions energy: -408.440 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.035 local terms energy: -157.999418 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -46.309 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -538.187602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.187602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.167835 (E_RNA) where: Base-Base interactions energy: -389.912 where: short stacking energy: -146.131 Base-Backbone interact. energy: 3.640 local terms energy: -152.895589 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -40.152 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -491.288636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.288636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.447091 (E_RNA) where: Base-Base interactions energy: -360.636 where: short stacking energy: -132.339 Base-Backbone interact. energy: -1.327 local terms energy: -130.483825 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -495.241150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.241150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.661379 (E_RNA) where: Base-Base interactions energy: -371.652 where: short stacking energy: -136.600 Base-Backbone interact. energy: 2.346 local terms energy: -126.356246 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -31.175 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: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -489.809688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.809688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.639009 (E_RNA) where: Base-Base interactions energy: -346.114 where: short stacking energy: -132.725 Base-Backbone interact. energy: 0.598 local terms energy: -151.123202 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 6.829 (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: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -461.978161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.978161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.584662 (E_RNA) where: Base-Base interactions energy: -334.169 where: short stacking energy: -127.953 Base-Backbone interact. energy: -0.724 local terms energy: -130.691340 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -451.842631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.842631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.749155 (E_RNA) where: Base-Base interactions energy: -350.757 where: short stacking energy: -121.703 Base-Backbone interact. energy: -0.548 local terms energy: -102.443757 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -382.290626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.290626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.863538 (E_RNA) where: Base-Base interactions energy: -289.754 where: short stacking energy: -100.378 Base-Backbone interact. energy: 0.081 local terms energy: -96.190123 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -584.633470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.633470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.978511 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.002 local terms energy: -174.705373 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -573.345267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.345267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.899223 (E_RNA) where: Base-Base interactions energy: -413.821 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.409 local terms energy: -159.669211 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -45.871 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: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -557.698800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.698800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.900676 (E_RNA) where: Base-Base interactions energy: -400.206 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.003 local terms energy: -157.691522 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -50.721 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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -521.592973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.592973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.050135 (E_RNA) where: Base-Base interactions energy: -386.943 where: short stacking energy: -146.645 Base-Backbone interact. energy: 0.031 local terms energy: -135.138085 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -511.460494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.460494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.096919 (E_RNA) where: Base-Base interactions energy: -369.926 where: short stacking energy: -141.741 Base-Backbone interact. energy: -0.472 local terms energy: -142.653873 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -500.679055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.679055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.968229 (E_RNA) where: Base-Base interactions energy: -383.393 where: short stacking energy: -146.932 Base-Backbone interact. energy: -0.248 local terms energy: -118.326817 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -472.316260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.316260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.635760 (E_RNA) where: Base-Base interactions energy: -355.069 where: short stacking energy: -131.212 Base-Backbone interact. energy: -0.220 local terms energy: -118.346205 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -479.795800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.795800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.660197 (E_RNA) where: Base-Base interactions energy: -359.891 where: short stacking energy: -131.396 Base-Backbone interact. energy: 1.575 local terms energy: -124.343899 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 2.864 (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: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -471.700481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.700481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.681783 (E_RNA) where: Base-Base interactions energy: -347.045 where: short stacking energy: -129.327 Base-Backbone interact. energy: 0.065 local terms energy: -125.701021 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -395.878887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.878887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.579012 (E_RNA) where: Base-Base interactions energy: -297.122 where: short stacking energy: -100.652 Base-Backbone interact. energy: 2.323 local terms energy: -103.780532 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -574.314741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.314741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571700 (E_RNA) where: Base-Base interactions energy: -410.005 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.469 local terms energy: -165.381330 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -571.022584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.022584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.183194 (E_RNA) where: Base-Base interactions energy: -409.726 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.001 local terms energy: -161.456384 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -562.099038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.099038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.264847 (E_RNA) where: Base-Base interactions energy: -403.336 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.004 local terms energy: -158.925207 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -47.008 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: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -515.996881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.996881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.001556 (E_RNA) where: Base-Base interactions energy: -379.164 where: short stacking energy: -143.063 Base-Backbone interact. energy: -1.567 local terms energy: -136.271033 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -38.191 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: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -515.995270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.995270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.372404 (E_RNA) where: Base-Base interactions energy: -398.321 where: short stacking energy: -139.873 Base-Backbone interact. energy: 0.081 local terms energy: -118.131909 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -507.019956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.019956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.628325 (E_RNA) where: Base-Base interactions energy: -366.187 where: short stacking energy: -138.326 Base-Backbone interact. energy: -1.197 local terms energy: -140.244977 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -480.104780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.104780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.382344 (E_RNA) where: Base-Base interactions energy: -362.674 where: short stacking energy: -132.023 Base-Backbone interact. energy: -1.180 local terms energy: -116.528870 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -477.902311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.902311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.833025 (E_RNA) where: Base-Base interactions energy: -334.318 where: short stacking energy: -125.392 Base-Backbone interact. energy: -0.752 local terms energy: -146.762888 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -450.293151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.293151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.749327 (E_RNA) where: Base-Base interactions energy: -335.765 where: short stacking energy: -127.575 Base-Backbone interact. energy: -0.224 local terms energy: -117.760809 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -372.981410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.981410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.034919 (E_RNA) where: Base-Base interactions energy: -269.715 where: short stacking energy: -100.171 Base-Backbone interact. energy: 0.122 local terms energy: -111.062078 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -578.191112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.191112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.505200 (E_RNA) where: Base-Base interactions energy: -421.613 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.438 local terms energy: -157.986973 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -576.193223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.193223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.383884 (E_RNA) where: Base-Base interactions energy: -419.638 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.003 local terms energy: -156.742910 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -563.100567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.100567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566898 (E_RNA) where: Base-Base interactions energy: -406.427 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.383 local terms energy: -156.756904 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -47.393 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: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -520.039733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.039733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.750033 (E_RNA) where: Base-Base interactions energy: -381.292 where: short stacking energy: -141.063 Base-Backbone interact. energy: -0.014 local terms energy: -139.443586 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -37.784 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: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -522.944901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.944901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.951978 (E_RNA) where: Base-Base interactions energy: -380.216 where: short stacking energy: -143.918 Base-Backbone interact. energy: 4.102 local terms energy: -149.838222 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -502.036373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.036373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.533614 (E_RNA) where: Base-Base interactions energy: -367.186 where: short stacking energy: -140.205 Base-Backbone interact. energy: 0.171 local terms energy: -136.518129 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -37.394 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: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -476.985135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.985135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.599602 (E_RNA) where: Base-Base interactions energy: -360.848 where: short stacking energy: -136.278 Base-Backbone interact. energy: 0.017 local terms energy: -116.929993 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -488.866936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.866936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.700480 (E_RNA) where: Base-Base interactions energy: -368.873 where: short stacking energy: -138.086 Base-Backbone interact. energy: 0.601 local terms energy: -124.429064 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -483.790167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.790167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.386227 (E_RNA) where: Base-Base interactions energy: -351.192 where: short stacking energy: -134.592 Base-Backbone interact. energy: -0.648 local terms energy: -132.546378 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -366.653336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.653336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.838776 (E_RNA) where: Base-Base interactions energy: -262.690 where: short stacking energy: -97.272 Base-Backbone interact. energy: -0.373 local terms energy: -110.776428 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -582.901699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.901699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.098079 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.199 local terms energy: -164.706357 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -51.904 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: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -555.292229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.292229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.767539 (E_RNA) where: Base-Base interactions energy: -398.426 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.017 local terms energy: -157.324293 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -538.680500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.680500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.416403 (E_RNA) where: Base-Base interactions energy: -395.695 where: short stacking energy: -148.893 Base-Backbone interact. energy: 1.906 local terms energy: -145.626968 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -37.526 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: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -551.378669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.378669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.680202 (E_RNA) where: Base-Base interactions energy: -400.007 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.092 local terms energy: -151.581234 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -45.549 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: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -516.602125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.602125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.488636 (E_RNA) where: Base-Base interactions energy: -369.584 where: short stacking energy: -138.820 Base-Backbone interact. energy: -0.827 local terms energy: -147.077927 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -493.223824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.223824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.065021 (E_RNA) where: Base-Base interactions energy: -372.430 where: short stacking energy: -136.038 Base-Backbone interact. energy: 5.940 local terms energy: -127.574934 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -492.722449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.722449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.596371 (E_RNA) where: Base-Base interactions energy: -362.197 where: short stacking energy: -137.556 Base-Backbone interact. energy: -0.499 local terms energy: -131.900112 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -481.768932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.768932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.671780 (E_RNA) where: Base-Base interactions energy: -359.989 where: short stacking energy: -137.525 Base-Backbone interact. energy: -0.275 local terms energy: -123.063354 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -470.684203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.684203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.445524 (E_RNA) where: Base-Base interactions energy: -352.774 where: short stacking energy: -133.725 Base-Backbone interact. energy: 3.102 local terms energy: -121.773801 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -36.066 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: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -397.310962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.310962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.722589 (E_RNA) where: Base-Base interactions energy: -293.663 where: short stacking energy: -122.114 Base-Backbone interact. energy: 2.223 local terms energy: -113.282364 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -575.653441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.653441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.770468 (E_RNA) where: Base-Base interactions energy: -411.926 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.001 local terms energy: -164.847471 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -567.690842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.690842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.111523 (E_RNA) where: Base-Base interactions energy: -412.047 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.006 local terms energy: -156.059472 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -546.519779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.519779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.014511 (E_RNA) where: Base-Base interactions energy: -401.561 where: short stacking energy: -152.811 Base-Backbone interact. energy: 0.369 local terms energy: -145.822341 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -37.151 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: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -555.187574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.187574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.452541 (E_RNA) where: Base-Base interactions energy: -398.977 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.879 local terms energy: -155.596860 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -512.417030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.417030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.961204 (E_RNA) where: Base-Base interactions energy: -375.808 where: short stacking energy: -136.521 Base-Backbone interact. energy: 0.499 local terms energy: -137.652969 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -492.059386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.059386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.187360 (E_RNA) where: Base-Base interactions energy: -363.610 where: short stacking energy: -132.583 Base-Backbone interact. energy: 5.498 local terms energy: -135.075395 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -34.233 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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -486.631932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.631932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.044646 (E_RNA) where: Base-Base interactions energy: -353.448 where: short stacking energy: -131.624 Base-Backbone interact. energy: -0.898 local terms energy: -133.698437 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -488.468187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.468187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.196318 (E_RNA) where: Base-Base interactions energy: -362.853 where: short stacking energy: -131.024 Base-Backbone interact. energy: 0.134 local terms energy: -127.547287 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -474.905174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.905174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.194472 (E_RNA) where: Base-Base interactions energy: -351.376 where: short stacking energy: -130.093 Base-Backbone interact. energy: -0.176 local terms energy: -125.642341 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -35.891 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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -389.602589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.602589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.404449 (E_RNA) where: Base-Base interactions energy: -275.889 where: short stacking energy: -93.712 Base-Backbone interact. energy: 0.742 local terms energy: -120.257056 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 5.802 (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: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -583.808740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.808740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.953599 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.001 local terms energy: -157.398139 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -567.178864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.178864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.624100 (E_RNA) where: Base-Base interactions energy: -398.591 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.005 local terms energy: -170.402977 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -570.080516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.080516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.204921 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.002 local terms energy: -157.446546 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -531.510937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.510937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.949735 (E_RNA) where: Base-Base interactions energy: -393.493 where: short stacking energy: -148.431 Base-Backbone interact. energy: 3.144 local terms energy: -141.599969 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -486.892371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.892371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.479836 (E_RNA) where: Base-Base interactions energy: -356.980 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.697 local terms energy: -131.802886 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -35.708 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: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -510.020416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.020416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.896607 (E_RNA) where: Base-Base interactions energy: -374.716 where: short stacking energy: -139.584 Base-Backbone interact. energy: 1.381 local terms energy: -137.561465 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -39.825 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: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -492.789076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.789076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.273533 (E_RNA) where: Base-Base interactions energy: -355.201 where: short stacking energy: -134.771 Base-Backbone interact. energy: 3.701 local terms energy: -141.948356 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -489.732674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.732674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.177027 (E_RNA) where: Base-Base interactions energy: -349.483 where: short stacking energy: -137.121 Base-Backbone interact. energy: -2.261 local terms energy: -141.433159 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 3.444 (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: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -478.919938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.919938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681413 (E_RNA) where: Base-Base interactions energy: -353.776 where: short stacking energy: -128.887 Base-Backbone interact. energy: -0.615 local terms energy: -130.290453 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -383.088624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.088624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.591492 (E_RNA) where: Base-Base interactions energy: -287.234 where: short stacking energy: -107.716 Base-Backbone interact. energy: -0.918 local terms energy: -102.439632 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -574.018500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.018500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.078690 (E_RNA) where: Base-Base interactions energy: -414.700 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.119 local terms energy: -159.259604 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -567.678454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.678454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.238711 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.303 local terms energy: -164.025626 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -552.484353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.484353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.768690 (E_RNA) where: Base-Base interactions energy: -401.489 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.295 local terms energy: -150.984851 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -46.067 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: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -532.094904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.094904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.383540 (E_RNA) where: Base-Base interactions energy: -386.787 where: short stacking energy: -148.253 Base-Backbone interact. energy: -1.371 local terms energy: -144.225050 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -506.016232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.016232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.780857 (E_RNA) where: Base-Base interactions energy: -366.727 where: short stacking energy: -135.915 Base-Backbone interact. energy: 0.096 local terms energy: -140.149288 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -34.884 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: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -500.285436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.285436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.500731 (E_RNA) where: Base-Base interactions energy: -374.446 where: short stacking energy: -136.878 Base-Backbone interact. energy: 3.180 local terms energy: -129.234910 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -36.769 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: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -503.654957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.654957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.443255 (E_RNA) where: Base-Base interactions energy: -365.509 where: short stacking energy: -137.312 Base-Backbone interact. energy: 0.693 local terms energy: -140.715815 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -496.474828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.474828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.746785 (E_RNA) where: Base-Base interactions energy: -359.778 where: short stacking energy: -138.781 Base-Backbone interact. energy: 0.324 local terms energy: -138.292508 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -464.494178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.494178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.326582 (E_RNA) where: Base-Base interactions energy: -353.093 where: short stacking energy: -132.421 Base-Backbone interact. energy: 0.787 local terms energy: -113.020521 where: bonds (distance) C4'-P energy: -8.179 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -376.499863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.499863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.622761 (E_RNA) where: Base-Base interactions energy: -268.353 where: short stacking energy: -107.785 Base-Backbone interact. energy: 0.552 local terms energy: -114.821963 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -578.188771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.188771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.364558 (E_RNA) where: Base-Base interactions energy: -418.435 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.292 local terms energy: -159.887905 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.176 (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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -569.620610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.033561 (E_RNA) where: Base-Base interactions energy: -413.055 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.000 local terms energy: -156.978429 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -47.147 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: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -556.017460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.017460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.606819 (E_RNA) where: Base-Base interactions energy: -410.799 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.054 local terms energy: -145.753691 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -533.616680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.616680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.927555 (E_RNA) where: Base-Base interactions energy: -404.354 where: short stacking energy: -155.826 Base-Backbone interact. energy: 0.907 local terms energy: -130.480372 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -500.073340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.073340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.966786 (E_RNA) where: Base-Base interactions energy: -372.910 where: short stacking energy: -142.228 Base-Backbone interact. energy: 5.984 local terms energy: -134.041430 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -36.231 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: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -481.286271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.286271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.308288 (E_RNA) where: Base-Base interactions energy: -354.451 where: short stacking energy: -136.154 Base-Backbone interact. energy: 5.799 local terms energy: -134.655974 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -517.115966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.115966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.334751 (E_RNA) where: Base-Base interactions energy: -373.230 where: short stacking energy: -139.448 Base-Backbone interact. energy: 1.618 local terms energy: -146.723302 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -486.076489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.076489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.374918 (E_RNA) where: Base-Base interactions energy: -355.986 where: short stacking energy: -128.691 Base-Backbone interact. energy: -1.066 local terms energy: -130.322940 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -34.197 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: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -444.652021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.652021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.162827 (E_RNA) where: Base-Base interactions energy: -330.928 where: short stacking energy: -119.962 Base-Backbone interact. energy: 0.076 local terms energy: -117.311083 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -32.397 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: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -391.684890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.684890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.670340 (E_RNA) where: Base-Base interactions energy: -295.305 where: short stacking energy: -106.401 Base-Backbone interact. energy: 1.049 local terms energy: -101.414091 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -20.329 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: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -575.976195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.976195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.195101 (E_RNA) where: Base-Base interactions energy: -424.009 where: short stacking energy: -174.496 Base-Backbone interact. energy: -0.247 local terms energy: -152.583310 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -568.354865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.354865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.638835 (E_RNA) where: Base-Base interactions energy: -405.732 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.026 local terms energy: -162.881457 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -46.940 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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -557.836930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.836930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.320565 (E_RNA) where: Base-Base interactions energy: -398.693 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.006 local terms energy: -159.622020 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -48.412 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: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -529.852457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.852457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.318671 (E_RNA) where: Base-Base interactions energy: -388.112 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.757 local terms energy: -141.449581 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -525.152176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.152176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.655227 (E_RNA) where: Base-Base interactions energy: -379.426 where: short stacking energy: -143.958 Base-Backbone interact. energy: -0.155 local terms energy: -146.074999 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -38.726 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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -475.888863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.888863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.782988 (E_RNA) where: Base-Base interactions energy: -356.385 where: short stacking energy: -128.918 Base-Backbone interact. energy: -0.792 local terms energy: -119.605909 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -31.518 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: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -473.357558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.357558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.027766 (E_RNA) where: Base-Base interactions energy: -353.337 where: short stacking energy: -132.995 Base-Backbone interact. energy: -0.972 local terms energy: -120.718589 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -465.350063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.350063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.003815 (E_RNA) where: Base-Base interactions energy: -353.183 where: short stacking energy: -134.687 Base-Backbone interact. energy: 0.222 local terms energy: -116.043182 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -459.695585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.695585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.558008 (E_RNA) where: Base-Base interactions energy: -337.182 where: short stacking energy: -117.646 Base-Backbone interact. energy: 0.054 local terms energy: -124.430081 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -387.965213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.965213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.325373 (E_RNA) where: Base-Base interactions energy: -289.795 where: short stacking energy: -106.630 Base-Backbone interact. energy: 0.105 local terms energy: -104.634613 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -24.135 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: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -580.318831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.318831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.658566 (E_RNA) where: Base-Base interactions energy: -418.167 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.003 local terms energy: -162.488337 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -583.074648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.074648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.250660 (E_RNA) where: Base-Base interactions energy: -414.144 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.006 local terms energy: -169.436636 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -542.429707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.429707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.128333 (E_RNA) where: Base-Base interactions energy: -406.047 where: short stacking energy: -149.816 Base-Backbone interact. energy: 0.870 local terms energy: -137.951160 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -567.606085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.606085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.317551 (E_RNA) where: Base-Base interactions energy: -404.646 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.002 local terms energy: -163.669142 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -513.349409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.349409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.504131 (E_RNA) where: Base-Base interactions energy: -386.593 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.087 local terms energy: -126.824592 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -513.768928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.768928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.964729 (E_RNA) where: Base-Base interactions energy: -377.655 where: short stacking energy: -133.821 Base-Backbone interact. energy: 3.181 local terms energy: -139.490269 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -37.897 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: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -476.519551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.519551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.974106 (E_RNA) where: Base-Base interactions energy: -354.745 where: short stacking energy: -138.459 Base-Backbone interact. energy: 0.505 local terms energy: -125.734237 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -459.913613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.913613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.042771 (E_RNA) where: Base-Base interactions energy: -341.677 where: short stacking energy: -128.114 Base-Backbone interact. energy: -0.909 local terms energy: -120.456874 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 3.129 (S_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: 78 Temperature: 1.300000 Total energy: -482.669643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.669643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.905837 (E_RNA) where: Base-Base interactions energy: -349.296 where: short stacking energy: -131.168 Base-Backbone interact. energy: -1.148 local terms energy: -137.249571 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -380.446010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.446010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.502009 (E_RNA) where: Base-Base interactions energy: -287.119 where: short stacking energy: -104.300 Base-Backbone interact. energy: -1.394 local terms energy: -96.025991 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -20.420 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -582.901743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.901743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.036586 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.002 local terms energy: -165.864766 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -543.577831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.577831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.007646 (E_RNA) where: Base-Base interactions energy: -394.844 where: short stacking energy: -152.014 Base-Backbone interact. energy: 2.032 local terms energy: -151.196339 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -40.601 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: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -579.423176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.423176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.707381 (E_RNA) where: Base-Base interactions energy: -413.201 where: short stacking energy: -162.407 Base-Backbone interact. energy: -1.179 local terms energy: -166.174454 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -554.796093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.796093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.052869 (E_RNA) where: Base-Base interactions energy: -397.091 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.003 local terms energy: -157.958391 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -47.787 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: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -518.948565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.948565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.166212 (E_RNA) where: Base-Base interactions energy: -371.703 where: short stacking energy: -133.208 Base-Backbone interact. energy: 0.254 local terms energy: -147.717338 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -37.406 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: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -489.947141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.947141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.434870 (E_RNA) where: Base-Base interactions energy: -355.671 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.526 local terms energy: -134.238264 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -504.281628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.281628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.859179 (E_RNA) where: Base-Base interactions energy: -382.513 where: short stacking energy: -138.660 Base-Backbone interact. energy: -0.783 local terms energy: -121.563554 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -34.190 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -491.234214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.234214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.746345 (E_RNA) where: Base-Base interactions energy: -357.637 where: short stacking energy: -131.462 Base-Backbone interact. energy: -0.698 local terms energy: -133.410759 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -33.113 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: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -453.805519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.805519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.190604 (E_RNA) where: Base-Base interactions energy: -341.241 where: short stacking energy: -125.132 Base-Backbone interact. energy: 3.110 local terms energy: -118.058875 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -395.124922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.124922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.536619 (E_RNA) where: Base-Base interactions energy: -284.216 where: short stacking energy: -105.751 Base-Backbone interact. energy: -0.690 local terms energy: -117.630888 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -579.142975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.142975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263132 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.000 local terms energy: -162.710712 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -49.992 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: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -551.253217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.253217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.609978 (E_RNA) where: Base-Base interactions energy: -400.324 where: short stacking energy: -150.469 Base-Backbone interact. energy: -0.331 local terms energy: -150.954626 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -39.750 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: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -569.547036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.547036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.630707 (E_RNA) where: Base-Base interactions energy: -415.975 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.634 local terms energy: -153.494382 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -553.203951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.203951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.392301 (E_RNA) where: Base-Base interactions energy: -395.703 where: short stacking energy: -154.830 Base-Backbone interact. energy: -0.108 local terms energy: -157.581423 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -492.549357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.549357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.040111 (E_RNA) where: Base-Base interactions energy: -350.233 where: short stacking energy: -130.321 Base-Backbone interact. energy: -0.356 local terms energy: -142.451263 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -513.353253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.353253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.940189 (E_RNA) where: Base-Base interactions energy: -380.751 where: short stacking energy: -130.159 Base-Backbone interact. energy: -0.054 local terms energy: -133.135644 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -37.068 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: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -494.035701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.035701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.731970 (E_RNA) where: Base-Base interactions energy: -361.711 where: short stacking energy: -136.952 Base-Backbone interact. energy: -0.526 local terms energy: -133.575929 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -452.603109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.603109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.184354 (E_RNA) where: Base-Base interactions energy: -341.810 where: short stacking energy: -119.148 Base-Backbone interact. energy: -0.257 local terms energy: -114.116848 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -473.045065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.045065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.932201 (E_RNA) where: Base-Base interactions energy: -358.727 where: short stacking energy: -127.932 Base-Backbone interact. energy: -0.803 local terms energy: -114.402828 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -376.880310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.880310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.309388 (E_RNA) where: Base-Base interactions energy: -275.558 where: short stacking energy: -104.853 Base-Backbone interact. energy: 1.365 local terms energy: -113.116330 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 10.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -594.315569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.515166 (E_RNA) where: Base-Base interactions energy: -422.487 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.024 local terms energy: -172.353352 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -565.009457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.009457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.401391 (E_RNA) where: Base-Base interactions energy: -413.450 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.142 local terms energy: -151.809391 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -49.312 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: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -532.581117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.581117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.362937 (E_RNA) where: Base-Base interactions energy: -388.206 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.649 local terms energy: -144.507937 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -42.052 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -554.897402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.897402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.078066 (E_RNA) where: Base-Base interactions energy: -407.654 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.004 local terms energy: -147.419574 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -45.368 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: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -475.454184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.454184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.870182 (E_RNA) where: Base-Base interactions energy: -348.677 where: short stacking energy: -132.362 Base-Backbone interact. energy: -0.853 local terms energy: -129.341115 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 3.416 (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: 81 Temperature: 1.150000 Total energy: -500.414490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.414490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.630512 (E_RNA) where: Base-Base interactions energy: -368.204 where: short stacking energy: -130.704 Base-Backbone interact. energy: -0.741 local terms energy: -131.685260 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -501.607739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.607739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.718503 (E_RNA) where: Base-Base interactions energy: -369.037 where: short stacking energy: -137.224 Base-Backbone interact. energy: -2.122 local terms energy: -135.559731 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -477.155932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.155932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.572836 (E_RNA) where: Base-Base interactions energy: -354.003 where: short stacking energy: -132.168 Base-Backbone interact. energy: -0.666 local terms energy: -122.904378 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -34.030 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: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -456.052823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.052823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.306533 (E_RNA) where: Base-Base interactions energy: -334.338 where: short stacking energy: -126.074 Base-Backbone interact. energy: -1.602 local terms energy: -123.366379 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -372.132562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.132562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.714375 (E_RNA) where: Base-Base interactions energy: -268.422 where: short stacking energy: -103.238 Base-Backbone interact. energy: 1.732 local terms energy: -110.025025 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -580.577335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.577335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.224158 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.003 local terms energy: -167.792246 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -48.682 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -562.415437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.415437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.762537 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.004 local terms energy: -154.719064 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -564.986166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.986166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.544485 (E_RNA) where: Base-Base interactions energy: -398.723 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.001 local terms energy: -166.820462 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.567 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: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -511.629126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.629126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.702878 (E_RNA) where: Base-Base interactions energy: -371.986 where: short stacking energy: -139.860 Base-Backbone interact. energy: 1.264 local terms energy: -141.981455 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -37.306 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: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -500.325418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.325418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.833418 (E_RNA) where: Base-Base interactions energy: -362.846 where: short stacking energy: -135.175 Base-Backbone interact. energy: -0.434 local terms energy: -138.286351 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -477.551619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.551619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.717824 (E_RNA) where: Base-Base interactions energy: -357.543 where: short stacking energy: -135.874 Base-Backbone interact. energy: 0.687 local terms energy: -122.862607 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -482.967493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.967493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.265044 (E_RNA) where: Base-Base interactions energy: -353.817 where: short stacking energy: -133.967 Base-Backbone interact. energy: -0.722 local terms energy: -128.725953 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -518.269858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.269858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.861016 (E_RNA) where: Base-Base interactions energy: -385.409 where: short stacking energy: -147.605 Base-Backbone interact. energy: 1.033 local terms energy: -134.484876 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -42.773 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: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -454.150940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.150940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.069751 (E_RNA) where: Base-Base interactions energy: -330.771 where: short stacking energy: -120.245 Base-Backbone interact. energy: -0.396 local terms energy: -125.901948 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -371.980535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.980535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.592004 (E_RNA) where: Base-Base interactions energy: -279.150 where: short stacking energy: -109.855 Base-Backbone interact. energy: 4.006 local terms energy: -108.380763 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 9.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -578.610783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.610783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.871548 (E_RNA) where: Base-Base interactions energy: -408.563 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.002 local terms energy: -170.306273 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -49.548 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: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -568.869411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.869411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.214007 (E_RNA) where: Base-Base interactions energy: -416.089 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.004 local terms energy: -153.121249 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -560.268411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.268411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.569612 (E_RNA) where: Base-Base interactions energy: -407.172 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.043 local terms energy: -153.464863 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -508.949014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.949014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.369276 (E_RNA) where: Base-Base interactions energy: -369.705 where: short stacking energy: -131.448 Base-Backbone interact. energy: -0.811 local terms energy: -138.853397 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -530.578017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.578017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.933372 (E_RNA) where: Base-Base interactions energy: -386.490 where: short stacking energy: -137.458 Base-Backbone interact. energy: 0.313 local terms energy: -144.756661 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -37.831 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: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -503.809870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.809870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.485431 (E_RNA) where: Base-Base interactions energy: -372.730 where: short stacking energy: -135.037 Base-Backbone interact. energy: 1.814 local terms energy: -133.569402 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -36.439 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: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -472.928499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.928499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.534110 (E_RNA) where: Base-Base interactions energy: -344.848 where: short stacking energy: -122.946 Base-Backbone interact. energy: -0.212 local terms energy: -130.473752 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -482.989088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.989088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.257189 (E_RNA) where: Base-Base interactions energy: -353.026 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.267 local terms energy: -130.964389 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -453.571807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.571807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.033506 (E_RNA) where: Base-Base interactions energy: -338.927 where: short stacking energy: -130.064 Base-Backbone interact. energy: 2.061 local terms energy: -121.167075 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 4.462 (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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -356.882224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.882224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.694815 (E_RNA) where: Base-Base interactions energy: -250.226 where: short stacking energy: -83.212 Base-Backbone interact. energy: 2.412 local terms energy: -116.267027 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -574.784221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.784221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.958482 (E_RNA) where: Base-Base interactions energy: -412.689 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.001 local terms energy: -162.267830 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -575.410141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.410141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.011897 (E_RNA) where: Base-Base interactions energy: -411.799 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.314 local terms energy: -164.365335 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -548.640401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.640401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.991582 (E_RNA) where: Base-Base interactions energy: -401.655 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.007 local terms energy: -147.793613 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -512.602890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.602890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.193812 (E_RNA) where: Base-Base interactions energy: -368.377 where: short stacking energy: -139.838 Base-Backbone interact. energy: -1.998 local terms energy: -145.091672 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -535.620960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.620960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.007302 (E_RNA) where: Base-Base interactions energy: -387.845 where: short stacking energy: -137.006 Base-Backbone interact. energy: 0.096 local terms energy: -148.258141 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -37.349 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: 84 Temperature: 1.150000 Total energy: -498.944154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.944154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.581679 (E_RNA) where: Base-Base interactions energy: -359.153 where: short stacking energy: -135.697 Base-Backbone interact. energy: 0.342 local terms energy: -140.770848 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -482.128967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.128967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.868510 (E_RNA) where: Base-Base interactions energy: -354.557 where: short stacking energy: -127.414 Base-Backbone interact. energy: -0.619 local terms energy: -127.692647 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -34.026 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: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -489.902770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.902770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.266671 (E_RNA) where: Base-Base interactions energy: -350.086 where: short stacking energy: -126.309 Base-Backbone interact. energy: 0.111 local terms energy: -141.291408 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -461.824051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.824051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.173256 (E_RNA) where: Base-Base interactions energy: -335.127 where: short stacking energy: -123.763 Base-Backbone interact. energy: 0.081 local terms energy: -128.127479 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -358.589734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.589734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.207876 (E_RNA) where: Base-Base interactions energy: -264.211 where: short stacking energy: -83.704 Base-Backbone interact. energy: 3.879 local terms energy: -106.875452 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 8.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -579.111959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.111959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.211007 (E_RNA) where: Base-Base interactions energy: -409.485 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.159 local terms energy: -169.567207 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -50.676 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: 85 Temperature: 0.950000 Total energy: -576.964309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.964309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.058468 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.744 local terms energy: -161.383227 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -557.693775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.693775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.073128 (E_RNA) where: Base-Base interactions energy: -398.441 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.011 local terms energy: -159.621341 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -49.993 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -512.942692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.942692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.064675 (E_RNA) where: Base-Base interactions energy: -374.905 where: short stacking energy: -144.755 Base-Backbone interact. energy: 3.908 local terms energy: -144.068080 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -519.030476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.030476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.584399 (E_RNA) where: Base-Base interactions energy: -370.120 where: short stacking energy: -141.702 Base-Backbone interact. energy: 0.701 local terms energy: -152.165560 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 2.554 (S_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: 85 Temperature: 1.150000 Total energy: -480.830644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.830644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.963008 (E_RNA) where: Base-Base interactions energy: -340.474 where: short stacking energy: -136.462 Base-Backbone interact. energy: -0.002 local terms energy: -141.486917 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -35.615 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: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -496.156086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.156086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.464375 (E_RNA) where: Base-Base interactions energy: -368.667 where: short stacking energy: -142.017 Base-Backbone interact. energy: 0.098 local terms energy: -132.895360 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -484.025170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.025170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.397997 (E_RNA) where: Base-Base interactions energy: -358.116 where: short stacking energy: -135.655 Base-Backbone interact. energy: -0.059 local terms energy: -127.222844 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -34.046 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: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -449.574614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.574614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.644532 (E_RNA) where: Base-Base interactions energy: -330.927 where: short stacking energy: -122.952 Base-Backbone interact. energy: -0.525 local terms energy: -127.192728 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 9.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -357.113721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.113721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.871000 (E_RNA) where: Base-Base interactions energy: -260.991 where: short stacking energy: -95.744 Base-Backbone interact. energy: -0.488 local terms energy: -102.486932 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 6.757 (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: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -578.087422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.087422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.575384 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.028 local terms energy: -162.527179 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -567.664112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.664112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.966526 (E_RNA) where: Base-Base interactions energy: -414.884 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.035 local terms energy: -153.047445 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -557.340488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.340488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.399520 (E_RNA) where: Base-Base interactions energy: -402.563 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.088 local terms energy: -154.748509 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -511.273993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.273993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.120145 (E_RNA) where: Base-Base interactions energy: -370.388 where: short stacking energy: -133.908 Base-Backbone interact. energy: 3.191 local terms energy: -144.922852 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -474.535016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.535016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.092361 (E_RNA) where: Base-Base interactions energy: -350.693 where: short stacking energy: -122.899 Base-Backbone interact. energy: -0.705 local terms energy: -124.693957 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 1.557 (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: 86 Temperature: 1.150000 Total energy: -493.624129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.624129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.750174 (E_RNA) where: Base-Base interactions energy: -365.840 where: short stacking energy: -136.125 Base-Backbone interact. energy: 0.675 local terms energy: -132.584961 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -37.417 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: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -500.328391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.328391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.753192 (E_RNA) where: Base-Base interactions energy: -360.330 where: short stacking energy: -131.579 Base-Backbone interact. energy: -0.013 local terms energy: -142.409720 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -39.088 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: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -455.389511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.389511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.860482 (E_RNA) where: Base-Base interactions energy: -320.342 where: short stacking energy: -122.576 Base-Backbone interact. energy: -1.770 local terms energy: -136.749152 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 3.471 (S_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: 86 Temperature: 1.300000 Total energy: -453.042008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.042008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.314273 (E_RNA) where: Base-Base interactions energy: -336.471 where: short stacking energy: -135.845 Base-Backbone interact. energy: -0.291 local terms energy: -120.552475 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. 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: -405.385817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.385817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.101667 (E_RNA) where: Base-Base interactions energy: -291.099 where: short stacking energy: -106.966 Base-Backbone interact. energy: -0.471 local terms energy: -120.506996 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -577.869203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.869203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995124 (E_RNA) where: Base-Base interactions energy: -414.675 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.165 local terms energy: -163.473595 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -565.309977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.309977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.669761 (E_RNA) where: Base-Base interactions energy: -401.739 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.042 local terms energy: -164.200059 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -550.853332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.853332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.021817 (E_RNA) where: Base-Base interactions energy: -404.556 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.005 local terms energy: -146.460889 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -519.032017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.032017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.528845 (E_RNA) where: Base-Base interactions energy: -366.415 where: short stacking energy: -140.348 Base-Backbone interact. energy: 0.626 local terms energy: -156.739998 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -485.680632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.680632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.175733 (E_RNA) where: Base-Base interactions energy: -344.154 where: short stacking energy: -127.286 Base-Backbone interact. energy: -0.236 local terms energy: -142.785776 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -502.705291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.705291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.171864 (E_RNA) where: Base-Base interactions energy: -368.272 where: short stacking energy: -146.739 Base-Backbone interact. energy: -0.032 local terms energy: -137.868386 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -487.941764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.941764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.179622 (E_RNA) where: Base-Base interactions energy: -356.373 where: short stacking energy: -137.133 Base-Backbone interact. energy: 1.922 local terms energy: -134.728594 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -466.000927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.000927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.723586 (E_RNA) where: Base-Base interactions energy: -346.393 where: short stacking energy: -136.567 Base-Backbone interact. energy: -0.671 local terms energy: -121.659820 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -459.090744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.090744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.935890 (E_RNA) where: Base-Base interactions energy: -339.228 where: short stacking energy: -126.543 Base-Backbone interact. energy: -0.272 local terms energy: -124.435939 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -32.512 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: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -391.893233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.893233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.690962 (E_RNA) where: Base-Base interactions energy: -289.551 where: short stacking energy: -102.969 Base-Backbone interact. energy: 0.511 local terms energy: -111.651168 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 8.798 (S_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: 88 Temperature: 0.900000 Total energy: -591.008778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.008778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.230837 (E_RNA) where: Base-Base interactions energy: -425.500 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.003 local terms energy: -165.870830 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -568.548636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.548636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.800638 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.222 local terms energy: -160.037219 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -552.529141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.529141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.739735 (E_RNA) where: Base-Base interactions energy: -399.396 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.045 local terms energy: -153.299027 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -520.000589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.000589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.697508 (E_RNA) where: Base-Base interactions energy: -381.056 where: short stacking energy: -144.094 Base-Backbone interact. energy: -0.172 local terms energy: -139.469054 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -501.090575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.090575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.038288 (E_RNA) where: Base-Base interactions energy: -355.372 where: short stacking energy: -132.417 Base-Backbone interact. energy: 0.994 local terms energy: -147.660666 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -487.250449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.250449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.536105 (E_RNA) where: Base-Base interactions energy: -357.598 where: short stacking energy: -137.290 Base-Backbone interact. energy: -1.203 local terms energy: -130.735271 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -479.446791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.446791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.372222 (E_RNA) where: Base-Base interactions energy: -355.267 where: short stacking energy: -137.429 Base-Backbone interact. energy: -0.736 local terms energy: -124.369383 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -36.950 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: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -475.518131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.518131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.746137 (E_RNA) where: Base-Base interactions energy: -343.563 where: short stacking energy: -128.884 Base-Backbone interact. energy: -2.161 local terms energy: -133.548037 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -446.406616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.406616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.364281 (E_RNA) where: Base-Base interactions energy: -317.086 where: short stacking energy: -113.517 Base-Backbone interact. energy: 1.371 local terms energy: -132.649471 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -403.864191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.864191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.822458 (E_RNA) where: Base-Base interactions energy: -290.695 where: short stacking energy: -106.326 Base-Backbone interact. energy: -0.183 local terms energy: -122.628068 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 8.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -577.264785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.264785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.274845 (E_RNA) where: Base-Base interactions energy: -411.627 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.003 local terms energy: -165.645124 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -568.994133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.994133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.188835 (E_RNA) where: Base-Base interactions energy: -400.594 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.000 local terms energy: -168.594738 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.365 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: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -558.826029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.826029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.924726 (E_RNA) where: Base-Base interactions energy: -404.370 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.169 local terms energy: -154.386094 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -519.294088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.294088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.718117 (E_RNA) where: Base-Base interactions energy: -374.450 where: short stacking energy: -142.396 Base-Backbone interact. energy: -0.430 local terms energy: -145.838054 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -36.199 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: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -528.110559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.110559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.000831 (E_RNA) where: Base-Base interactions energy: -379.336 where: short stacking energy: -142.396 Base-Backbone interact. energy: -0.148 local terms energy: -149.517217 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -497.730628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.730628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.120422 (E_RNA) where: Base-Base interactions energy: -353.347 where: short stacking energy: -133.823 Base-Backbone interact. energy: -1.227 local terms energy: -146.546463 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -41.297 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: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -483.791759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.791759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.550045 (E_RNA) where: Base-Base interactions energy: -354.941 where: short stacking energy: -131.372 Base-Backbone interact. energy: -1.283 local terms energy: -128.326804 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -473.406021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.406021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.191962 (E_RNA) where: Base-Base interactions energy: -346.634 where: short stacking energy: -129.049 Base-Backbone interact. energy: -1.220 local terms energy: -126.337640 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -437.445157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.445157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.726646 (E_RNA) where: Base-Base interactions energy: -328.868 where: short stacking energy: -124.624 Base-Backbone interact. energy: -0.330 local terms energy: -111.528183 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -24.860 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: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -416.467149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.467149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.530314 (E_RNA) where: Base-Base interactions energy: -317.855 where: short stacking energy: -126.705 Base-Backbone interact. energy: 0.049 local terms energy: -109.724179 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 11.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -585.699267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.699267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.881604 (E_RNA) where: Base-Base interactions energy: -416.914 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.000 local terms energy: -168.967075 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -569.900051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.900051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.008744 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.116 local terms energy: -149.577063 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -542.267836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.267836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.985683 (E_RNA) where: Base-Base interactions energy: -390.731 where: short stacking energy: -144.722 Base-Backbone interact. energy: 1.849 local terms energy: -154.103635 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -40.624 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: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -534.731170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.731170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.404308 (E_RNA) where: Base-Base interactions energy: -389.787 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.096 local terms energy: -145.520661 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -493.819649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.819649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.508945 (E_RNA) where: Base-Base interactions energy: -362.519 where: short stacking energy: -135.765 Base-Backbone interact. energy: 0.050 local terms energy: -132.040036 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -501.521968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.060256 (E_RNA) where: Base-Base interactions energy: -361.116 where: short stacking energy: -138.822 Base-Backbone interact. energy: -0.512 local terms energy: -140.431735 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -39.267 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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -495.374574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.374574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.504627 (E_RNA) where: Base-Base interactions energy: -372.206 where: short stacking energy: -146.481 Base-Backbone interact. energy: 1.220 local terms energy: -125.517903 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -488.111483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.111483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.390173 (E_RNA) where: Base-Base interactions energy: -354.786 where: short stacking energy: -128.163 Base-Backbone interact. energy: -1.891 local terms energy: -132.983446 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -409.757732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.757732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.022620 (E_RNA) where: Base-Base interactions energy: -295.884 where: short stacking energy: -113.625 Base-Backbone interact. energy: 0.227 local terms energy: -122.365045 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 8.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -427.607835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.607835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.183440 (E_RNA) where: Base-Base interactions energy: -314.037 where: short stacking energy: -114.136 Base-Backbone interact. energy: 1.052 local terms energy: -117.198504 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 2.576 (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: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -574.821120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.821120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.954580 (E_RNA) where: Base-Base interactions energy: -415.287 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.058 local terms energy: -159.609291 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -565.695372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.695372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.068302 (E_RNA) where: Base-Base interactions energy: -401.766 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.010 local terms energy: -164.292464 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -527.836858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.836858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.303613 (E_RNA) where: Base-Base interactions energy: -379.205 where: short stacking energy: -144.823 Base-Backbone interact. energy: -0.967 local terms energy: -148.131024 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -40.232 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: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -548.105120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.105120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.274317 (E_RNA) where: Base-Base interactions energy: -394.323 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.642 local terms energy: -155.405472 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -489.444540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.444540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.087079 (E_RNA) where: Base-Base interactions energy: -351.806 where: short stacking energy: -129.810 Base-Backbone interact. energy: 2.360 local terms energy: -142.641075 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -498.910969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.910969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.702497 (E_RNA) where: Base-Base interactions energy: -366.080 where: short stacking energy: -141.119 Base-Backbone interact. energy: -0.112 local terms energy: -133.510422 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -39.848 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: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -483.354701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.354701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.550614 (E_RNA) where: Base-Base interactions energy: -369.870 where: short stacking energy: -132.517 Base-Backbone interact. energy: 3.127 local terms energy: -118.807512 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -459.285024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.285024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.449494 (E_RNA) where: Base-Base interactions energy: -337.467 where: short stacking energy: -130.876 Base-Backbone interact. energy: 0.568 local terms energy: -125.841514 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -398.252072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.252072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.640578 (E_RNA) where: Base-Base interactions energy: -299.863 where: short stacking energy: -108.001 Base-Backbone interact. energy: -0.293 local terms energy: -110.485173 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 12.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -441.507476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.507476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.921659 (E_RNA) where: Base-Base interactions energy: -321.906 where: short stacking energy: -124.734 Base-Backbone interact. energy: -1.662 local terms energy: -119.353723 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -30.793 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: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -579.169112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.169112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.317575 (E_RNA) where: Base-Base interactions energy: -416.714 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.006 local terms energy: -162.901700 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -570.922188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.922188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.079634 (E_RNA) where: Base-Base interactions energy: -408.455 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.000 local terms energy: -162.973896 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -558.370990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.370990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.654309 (E_RNA) where: Base-Base interactions energy: -409.203 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.000 local terms energy: -149.450690 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -516.337999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.337999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.041123 (E_RNA) where: Base-Base interactions energy: -383.901 where: short stacking energy: -149.351 Base-Backbone interact. energy: -0.612 local terms energy: -132.528330 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -491.596849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.596849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.699672 (E_RNA) where: Base-Base interactions energy: -355.967 where: short stacking energy: -136.086 Base-Backbone interact. energy: -0.073 local terms energy: -137.659344 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 2.103 (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: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -509.024320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.024320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.457316 (E_RNA) where: Base-Base interactions energy: -377.804 where: short stacking energy: -137.004 Base-Backbone interact. energy: 1.770 local terms energy: -133.423835 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -36.125 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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -476.221341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.221341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.484789 (E_RNA) where: Base-Base interactions energy: -351.438 where: short stacking energy: -133.106 Base-Backbone interact. energy: 0.949 local terms energy: -126.995406 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -478.482400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.482400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.007925 (E_RNA) where: Base-Base interactions energy: -342.136 where: short stacking energy: -124.183 Base-Backbone interact. energy: -0.151 local terms energy: -138.869565 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -460.723039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.723039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.737664 (E_RNA) where: Base-Base interactions energy: -350.812 where: short stacking energy: -125.906 Base-Backbone interact. energy: 0.889 local terms energy: -112.814625 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -382.124319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.124319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.459934 (E_RNA) where: Base-Base interactions energy: -277.312 where: short stacking energy: -111.217 Base-Backbone interact. energy: -0.663 local terms energy: -117.484560 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 13.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -582.176068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.176068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.239651 (E_RNA) where: Base-Base interactions energy: -419.391 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.001 local terms energy: -163.593750 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -564.564197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.564197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.871330 (E_RNA) where: Base-Base interactions energy: -409.915 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.004 local terms energy: -154.951984 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -562.856618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.856618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.165724 (E_RNA) where: Base-Base interactions energy: -403.490 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.003 local terms energy: -159.843019 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -512.426320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.426320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.345156 (E_RNA) where: Base-Base interactions energy: -375.508 where: short stacking energy: -147.848 Base-Backbone interact. energy: 0.170 local terms energy: -141.007507 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 3.919 (S_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: 93 Temperature: 1.100000 Total energy: -512.353932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.353932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.443364 (E_RNA) where: Base-Base interactions energy: -375.170 where: short stacking energy: -144.554 Base-Backbone interact. energy: -1.086 local terms energy: -137.187455 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -508.784035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.784035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.331363 (E_RNA) where: Base-Base interactions energy: -375.976 where: short stacking energy: -143.577 Base-Backbone interact. energy: 2.240 local terms energy: -135.595303 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -472.494479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.494479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.140421 (E_RNA) where: Base-Base interactions energy: -349.613 where: short stacking energy: -128.173 Base-Backbone interact. energy: -0.330 local terms energy: -125.120469 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -470.517715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.517715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.174128 (E_RNA) where: Base-Base interactions energy: -347.489 where: short stacking energy: -124.966 Base-Backbone interact. energy: 2.507 local terms energy: -126.192251 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -31.666 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: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -457.536414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.536414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.561485 (E_RNA) where: Base-Base interactions energy: -328.568 where: short stacking energy: -123.888 Base-Backbone interact. energy: -0.598 local terms energy: -133.396048 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -33.285 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: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -376.010973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.010973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.633560 (E_RNA) where: Base-Base interactions energy: -266.793 where: short stacking energy: -100.182 Base-Backbone interact. energy: -0.976 local terms energy: -118.865127 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 10.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -581.991086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.991086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.120492 (E_RNA) where: Base-Base interactions energy: -424.132 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.018 local terms energy: -157.970673 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -576.014895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.014895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.282143 (E_RNA) where: Base-Base interactions energy: -404.916 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.002 local terms energy: -171.363749 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -49.340 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: 94 Temperature: 1.000000 Total energy: -565.568853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.568853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.776851 (E_RNA) where: Base-Base interactions energy: -400.227 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.075 local terms energy: -166.293543 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -525.340583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.340583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.906049 (E_RNA) where: Base-Base interactions energy: -385.887 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.446 local terms energy: -139.573346 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -38.867 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: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -507.592198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.592198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.376218 (E_RNA) where: Base-Base interactions energy: -362.691 where: short stacking energy: -138.046 Base-Backbone interact. energy: -0.321 local terms energy: -145.363418 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -510.423733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.423733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.048170 (E_RNA) where: Base-Base interactions energy: -376.901 where: short stacking energy: -140.385 Base-Backbone interact. energy: 0.698 local terms energy: -134.845196 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -40.606 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: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -474.806521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.806521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.092913 (E_RNA) where: Base-Base interactions energy: -342.590 where: short stacking energy: -133.941 Base-Backbone interact. energy: -1.313 local terms energy: -134.190439 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -39.882 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: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -465.274118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.274118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.815215 (E_RNA) where: Base-Base interactions energy: -354.391 where: short stacking energy: -136.285 Base-Backbone interact. energy: 0.731 local terms energy: -116.925734 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -481.606672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.606672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.073283 (E_RNA) where: Base-Base interactions energy: -349.301 where: short stacking energy: -128.464 Base-Backbone interact. energy: 1.491 local terms energy: -134.263120 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -384.526808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.526808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.859190 (E_RNA) where: Base-Base interactions energy: -284.461 where: short stacking energy: -104.049 Base-Backbone interact. energy: -0.640 local terms energy: -103.758319 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -576.448752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.448752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.599095 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.728 local terms energy: -157.262440 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -570.564622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.564622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.622077 (E_RNA) where: Base-Base interactions energy: -414.145 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.633 local terms energy: -156.510578 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -558.839823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.839823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.403558 (E_RNA) where: Base-Base interactions energy: -403.455 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.283 local terms energy: -155.666212 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -49.259 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: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -510.767912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.767912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.178740 (E_RNA) where: Base-Base interactions energy: -371.330 where: short stacking energy: -141.433 Base-Backbone interact. energy: 0.023 local terms energy: -139.872381 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -34.325 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: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -511.852932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.852932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.259335 (E_RNA) where: Base-Base interactions energy: -374.938 where: short stacking energy: -139.765 Base-Backbone interact. energy: -0.223 local terms energy: -138.098248 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -496.315474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.315474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.339599 (E_RNA) where: Base-Base interactions energy: -363.900 where: short stacking energy: -136.557 Base-Backbone interact. energy: -0.049 local terms energy: -136.390822 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 4.024 (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: 95 Temperature: 1.200000 Total energy: -503.427948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.427948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.974838 (E_RNA) where: Base-Base interactions energy: -370.672 where: short stacking energy: -144.983 Base-Backbone interact. energy: 1.960 local terms energy: -137.262320 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -456.453310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.453310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.234231 (E_RNA) where: Base-Base interactions energy: -325.672 where: short stacking energy: -120.460 Base-Backbone interact. energy: -1.162 local terms energy: -132.045733 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -468.045292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.045292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.836750 (E_RNA) where: Base-Base interactions energy: -348.117 where: short stacking energy: -126.993 Base-Backbone interact. energy: 0.266 local terms energy: -123.986153 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -370.521749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.521749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.919667 (E_RNA) where: Base-Base interactions energy: -271.616 where: short stacking energy: -108.823 Base-Backbone interact. energy: 1.101 local terms energy: -114.404870 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 14.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -574.593408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.593408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.724750 (E_RNA) where: Base-Base interactions energy: -417.252 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.787 local terms energy: -157.310253 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -572.266060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.266060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.825864 (E_RNA) where: Base-Base interactions energy: -401.639 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.002 local terms energy: -171.184741 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -52.043 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: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -565.936942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.936942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143008 (E_RNA) where: Base-Base interactions energy: -409.194 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.001 local terms energy: -156.948332 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -515.713727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.713727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.871732 (E_RNA) where: Base-Base interactions energy: -374.883 where: short stacking energy: -143.265 Base-Backbone interact. energy: 0.395 local terms energy: -141.383681 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -37.424 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: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -500.994817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.994817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.450124 (E_RNA) where: Base-Base interactions energy: -361.429 where: short stacking energy: -133.703 Base-Backbone interact. energy: -1.710 local terms energy: -139.330182 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 1.455 (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: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -495.178404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.178404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.644114 (E_RNA) where: Base-Base interactions energy: -353.694 where: short stacking energy: -137.266 Base-Backbone interact. energy: 1.248 local terms energy: -145.197407 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -494.143277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.143277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.398250 (E_RNA) where: Base-Base interactions energy: -349.651 where: short stacking energy: -131.610 Base-Backbone interact. energy: -0.530 local terms energy: -147.216496 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -445.837758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.837758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.669816 (E_RNA) where: Base-Base interactions energy: -332.291 where: short stacking energy: -110.471 Base-Backbone interact. energy: -1.263 local terms energy: -116.278816 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -451.714955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.714955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.681348 (E_RNA) where: Base-Base interactions energy: -334.651 where: short stacking energy: -125.509 Base-Backbone interact. energy: 1.075 local terms energy: -121.105846 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 2.966 (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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -355.219783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.219783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.866745 (E_RNA) where: Base-Base interactions energy: -263.240 where: short stacking energy: -99.553 Base-Backbone interact. energy: -2.098 local terms energy: -96.528618 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -4.735 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 6.647 (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: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -581.923627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.923627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090765 (E_RNA) where: Base-Base interactions energy: -422.055 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.487 local terms energy: -159.548163 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.787 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: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -573.824662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.824662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.866940 (E_RNA) where: Base-Base interactions energy: -410.621 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.069 local terms energy: -163.177105 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.022 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: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -564.263248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.263248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.347220 (E_RNA) where: Base-Base interactions energy: -407.472 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.006 local terms energy: -156.868985 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -523.376433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.376433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.780827 (E_RNA) where: Base-Base interactions energy: -375.407 where: short stacking energy: -146.248 Base-Backbone interact. energy: 1.378 local terms energy: -149.852301 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -535.586754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.586754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.949352 (E_RNA) where: Base-Base interactions energy: -405.926 where: short stacking energy: -150.272 Base-Backbone interact. energy: 0.350 local terms energy: -130.373232 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -482.467398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.467398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.487273 (E_RNA) where: Base-Base interactions energy: -354.710 where: short stacking energy: -125.113 Base-Backbone interact. energy: -1.141 local terms energy: -133.636643 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 7.020 (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: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -486.592824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.592824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.451675 (E_RNA) where: Base-Base interactions energy: -354.740 where: short stacking energy: -134.551 Base-Backbone interact. energy: 1.330 local terms energy: -134.041667 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -466.781464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.781464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.979938 (E_RNA) where: Base-Base interactions energy: -348.786 where: short stacking energy: -132.775 Base-Backbone interact. energy: 0.841 local terms energy: -121.035051 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -34.858 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: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -430.945346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.945346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.585400 (E_RNA) where: Base-Base interactions energy: -320.304 where: short stacking energy: -118.264 Base-Backbone interact. energy: -0.465 local terms energy: -116.521531 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -330.239008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.239008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.042557 (E_RNA) where: Base-Base interactions energy: -234.676 where: short stacking energy: -91.908 Base-Backbone interact. energy: -1.549 local terms energy: -108.817674 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 14.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -570.942916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.942916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.703238 (E_RNA) where: Base-Base interactions energy: -407.407 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.043 local terms energy: -164.253369 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -46.728 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: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -570.533722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.533722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.731597 (E_RNA) where: Base-Base interactions energy: -414.090 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.041 local terms energy: -156.600793 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.544 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: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -566.971581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.971581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.269342 (E_RNA) where: Base-Base interactions energy: -406.779 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.024 local terms energy: -162.308635 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -531.455116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.455116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.490394 (E_RNA) where: Base-Base interactions energy: -385.486 where: short stacking energy: -148.389 Base-Backbone interact. energy: 0.338 local terms energy: -147.342691 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -508.717108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.717108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.613820 (E_RNA) where: Base-Base interactions energy: -367.514 where: short stacking energy: -138.597 Base-Backbone interact. energy: -0.395 local terms energy: -141.705210 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -42.838 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: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -484.161363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.161363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.112965 (E_RNA) where: Base-Base interactions energy: -353.630 where: short stacking energy: -131.406 Base-Backbone interact. energy: -0.592 local terms energy: -130.891094 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -484.022682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.022682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.608089 (E_RNA) where: Base-Base interactions energy: -357.619 where: short stacking energy: -132.591 Base-Backbone interact. energy: -0.301 local terms energy: -126.687735 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -37.127 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: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -466.311900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.311900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.796993 (E_RNA) where: Base-Base interactions energy: -342.409 where: short stacking energy: -126.443 Base-Backbone interact. energy: -0.225 local terms energy: -127.162537 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -342.207437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.207437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.256999 (E_RNA) where: Base-Base interactions energy: -238.168 where: short stacking energy: -97.887 Base-Backbone interact. energy: -0.916 local terms energy: -112.173336 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 9.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -424.626091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.626091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.204208 (E_RNA) where: Base-Base interactions energy: -304.594 where: short stacking energy: -113.564 Base-Backbone interact. energy: -0.349 local terms energy: -124.261306 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -34.691 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: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -568.126235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.126235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252146 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.223 local terms energy: -147.892475 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -576.412051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.412051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.862356 (E_RNA) where: Base-Base interactions energy: -406.700 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.001 local terms energy: -170.160829 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -562.898237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.898237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.204460 (E_RNA) where: Base-Base interactions energy: -404.697 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.007 local terms energy: -158.499794 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -525.974864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.974864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.780346 (E_RNA) where: Base-Base interactions energy: -376.900 where: short stacking energy: -147.604 Base-Backbone interact. energy: 0.785 local terms energy: -150.665135 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -42.711 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: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -503.581542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.581542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.031208 (E_RNA) where: Base-Base interactions energy: -378.498 where: short stacking energy: -137.174 Base-Backbone interact. energy: -0.383 local terms energy: -129.149987 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -501.120173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.120173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.940065 (E_RNA) where: Base-Base interactions energy: -357.477 where: short stacking energy: -136.413 Base-Backbone interact. energy: -0.002 local terms energy: -144.460901 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -480.389643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.389643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.827092 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -133.840 Base-Backbone interact. energy: -1.267 local terms energy: -128.407649 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 2.437 (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: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -471.079409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.079409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.054798 (E_RNA) where: Base-Base interactions energy: -339.701 where: short stacking energy: -126.888 Base-Backbone interact. energy: 0.496 local terms energy: -133.849860 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 1.975 (S_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: 99 Temperature: 1.300000 Total energy: -361.983701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.983701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.347959 (E_RNA) where: Base-Base interactions energy: -257.323 where: short stacking energy: -102.469 Base-Backbone interact. energy: -0.895 local terms energy: -115.129890 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 11.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -439.607613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.607613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.940631 (E_RNA) where: Base-Base interactions energy: -330.279 where: short stacking energy: -123.956 Base-Backbone interact. energy: 0.273 local terms energy: -112.283806 where: bonds (distance) C4'-P energy: -7.032 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -569.792545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.792545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.122307 (E_RNA) where: Base-Base interactions energy: -412.943 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.283 local terms energy: -156.896317 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -48.102 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: 100 Temperature: 0.950000 Total energy: -572.142253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.142253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.327455 (E_RNA) where: Base-Base interactions energy: -414.122 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.001 local terms energy: -158.204278 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -572.083560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.083560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.341704 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.007 local terms energy: -159.773059 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -519.945952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.945952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.316088 (E_RNA) where: Base-Base interactions energy: -386.140 where: short stacking energy: -144.908 Base-Backbone interact. energy: -2.260 local terms energy: -131.915772 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -36.174 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: 100 Temperature: 1.100000 Total energy: -504.411430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.411430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.534668 (E_RNA) where: Base-Base interactions energy: -385.211 where: short stacking energy: -141.670 Base-Backbone interact. energy: 4.843 local terms energy: -125.167044 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -510.249128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.249128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.279872 (E_RNA) where: Base-Base interactions energy: -364.951 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.023 local terms energy: -149.305671 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -466.719583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.719583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.082987 (E_RNA) where: Base-Base interactions energy: -342.605 where: short stacking energy: -130.265 Base-Backbone interact. energy: -0.119 local terms energy: -130.359140 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -457.888601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.888601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.181888 (E_RNA) where: Base-Base interactions energy: -339.372 where: short stacking energy: -122.419 Base-Backbone interact. energy: 1.593 local terms energy: -124.402371 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -437.353620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.353620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.877512 (E_RNA) where: Base-Base interactions energy: -332.303 where: short stacking energy: -117.364 Base-Backbone interact. energy: -0.239 local terms energy: -106.335585 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -341.169664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.169664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.366648 (E_RNA) where: Base-Base interactions energy: -236.320 where: short stacking energy: -100.743 Base-Backbone interact. energy: -0.641 local terms energy: -119.405795 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 15.197 (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: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -574.198103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.198103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.412490 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.001 local terms energy: -159.282808 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -48.505 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: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -579.625786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.625786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.990247 (E_RNA) where: Base-Base interactions energy: -413.235 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.045 local terms energy: -166.709625 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -558.208079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.208079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.701035 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.010 local terms energy: -147.712990 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -525.159190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.159190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.801806 (E_RNA) where: Base-Base interactions energy: -375.028 where: short stacking energy: -143.878 Base-Backbone interact. energy: -1.412 local terms energy: -149.361726 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -501.944478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.944478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.703953 (E_RNA) where: Base-Base interactions energy: -355.449 where: short stacking energy: -133.021 Base-Backbone interact. energy: -1.206 local terms energy: -146.048521 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -490.970009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.970009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.853765 (E_RNA) where: Base-Base interactions energy: -357.115 where: short stacking energy: -139.317 Base-Backbone interact. energy: -0.804 local terms energy: -134.934808 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 1.884 (S_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: 101 Temperature: 1.200000 Total energy: -472.140729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.140729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.098530 (E_RNA) where: Base-Base interactions energy: -352.204 where: short stacking energy: -131.614 Base-Backbone interact. energy: 2.801 local terms energy: -129.331128 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -488.957384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.957384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.787796 (E_RNA) where: Base-Base interactions energy: -350.846 where: short stacking energy: -128.613 Base-Backbone interact. energy: -0.960 local terms energy: -137.981484 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -33.381 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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -480.598244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.598244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.134986 (E_RNA) where: Base-Base interactions energy: -348.851 where: short stacking energy: -130.737 Base-Backbone interact. energy: 0.886 local terms energy: -133.170356 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -31.229 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: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -339.392329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.392329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.637563 (E_RNA) where: Base-Base interactions energy: -261.678 where: short stacking energy: -92.347 Base-Backbone interact. energy: 1.116 local terms energy: -94.075744 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -22.005 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: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -578.110557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.110557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.170711 (E_RNA) where: Base-Base interactions energy: -410.718 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.003 local terms energy: -167.449115 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -560.657188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.809039 (E_RNA) where: Base-Base interactions energy: -412.601 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.006 local terms energy: -148.201699 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -44.906 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: 102 Temperature: 1.000000 Total energy: -561.268522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.268522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.292913 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.002 local terms energy: -156.677915 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -517.696115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.696115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.526374 (E_RNA) where: Base-Base interactions energy: -375.534 where: short stacking energy: -137.960 Base-Backbone interact. energy: 0.812 local terms energy: -143.804615 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -500.526225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.526225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.622090 (E_RNA) where: Base-Base interactions energy: -357.060 where: short stacking energy: -139.322 Base-Backbone interact. energy: -0.190 local terms energy: -145.372208 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -497.948016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.948016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.352148 (E_RNA) where: Base-Base interactions energy: -362.475 where: short stacking energy: -133.336 Base-Backbone interact. energy: -1.161 local terms energy: -135.716344 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -478.024993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.024993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.546792 (E_RNA) where: Base-Base interactions energy: -346.558 where: short stacking energy: -122.485 Base-Backbone interact. energy: 0.270 local terms energy: -132.258804 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -469.357081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.357081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.333542 (E_RNA) where: Base-Base interactions energy: -341.291 where: short stacking energy: -125.553 Base-Backbone interact. energy: -0.091 local terms energy: -129.952212 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 1.976 (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: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -467.722381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.722381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.988790 (E_RNA) where: Base-Base interactions energy: -347.650 where: short stacking energy: -138.799 Base-Backbone interact. energy: 5.209 local terms energy: -129.137730 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -356.351334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.351334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.709625 (E_RNA) where: Base-Base interactions energy: -261.593 where: short stacking energy: -101.953 Base-Backbone interact. energy: -0.239 local terms energy: -109.877692 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 15.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -578.536443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.536443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.778821 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.003 local terms energy: -166.314990 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -577.327559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.327559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.418234 (E_RNA) where: Base-Base interactions energy: -412.521 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.127 local terms energy: -164.770777 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -565.487437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.487437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.695262 (E_RNA) where: Base-Base interactions energy: -405.156 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.580 local terms energy: -159.959520 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -48.570 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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -498.647313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.647313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.856837 (E_RNA) where: Base-Base interactions energy: -370.328 where: short stacking energy: -135.814 Base-Backbone interact. energy: 1.173 local terms energy: -132.701787 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -504.245154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.245154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.821746 (E_RNA) where: Base-Base interactions energy: -366.191 where: short stacking energy: -137.361 Base-Backbone interact. energy: 1.379 local terms energy: -140.009777 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -497.389776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.389776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.178560 (E_RNA) where: Base-Base interactions energy: -358.621 where: short stacking energy: -132.877 Base-Backbone interact. energy: -0.297 local terms energy: -141.260195 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 2.789 (S_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: 103 Temperature: 1.200000 Total energy: -467.490865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.490865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.727860 (E_RNA) where: Base-Base interactions energy: -342.642 where: short stacking energy: -129.919 Base-Backbone interact. energy: 2.366 local terms energy: -129.451786 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -34.510 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -468.789454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.789454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.855043 (E_RNA) where: Base-Base interactions energy: -343.485 where: short stacking energy: -129.352 Base-Backbone interact. energy: 1.218 local terms energy: -131.974193 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -481.578091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.578091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.540968 (E_RNA) where: Base-Base interactions energy: -355.986 where: short stacking energy: -134.230 Base-Backbone interact. energy: -0.520 local terms energy: -128.034389 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. 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: -332.529386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.529386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.487220 (E_RNA) where: Base-Base interactions energy: -249.428 where: short stacking energy: -97.123 Base-Backbone interact. energy: -1.541 local terms energy: -92.259586 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -3.326 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 9.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -573.806110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.806110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122220 (E_RNA) where: Base-Base interactions energy: -411.348 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.043 local terms energy: -162.731514 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.885 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -573.795319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.795319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.961247 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.013 local terms energy: -162.346850 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -576.297173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.297173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.568435 (E_RNA) where: Base-Base interactions energy: -405.403 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.001 local terms energy: -171.164401 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.323 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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -508.182419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.182419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.889809 (E_RNA) where: Base-Base interactions energy: -373.388 where: short stacking energy: -136.270 Base-Backbone interact. energy: 0.024 local terms energy: -135.525514 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -32.132 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: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -506.635149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.635149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.320941 (E_RNA) where: Base-Base interactions energy: -370.205 where: short stacking energy: -141.755 Base-Backbone interact. energy: 6.324 local terms energy: -143.439026 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -494.999887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.999887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.477710 (E_RNA) where: Base-Base interactions energy: -356.995 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.505 local terms energy: -140.977073 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 3.478 (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: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -476.795761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.795761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.981399 (E_RNA) where: Base-Base interactions energy: -357.026 where: short stacking energy: -133.090 Base-Backbone interact. energy: -0.607 local terms energy: -120.348429 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -453.804688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.804688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.137127 (E_RNA) where: Base-Base interactions energy: -333.381 where: short stacking energy: -116.920 Base-Backbone interact. energy: -0.959 local terms energy: -121.796990 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -479.996307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.996307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.340096 (E_RNA) where: Base-Base interactions energy: -351.172 where: short stacking energy: -126.511 Base-Backbone interact. energy: -2.128 local terms energy: -127.040352 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -364.251112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.251112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.357570 (E_RNA) where: Base-Base interactions energy: -275.102 where: short stacking energy: -99.888 Base-Backbone interact. energy: -1.694 local terms energy: -95.561288 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -586.426628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.426628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.727844 (E_RNA) where: Base-Base interactions energy: -415.032 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.213 local terms energy: -171.483586 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -578.985301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.985301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.425255 (E_RNA) where: Base-Base interactions energy: -410.013 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.124 local terms energy: -169.287945 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.950 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: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -563.572615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.572615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.878266 (E_RNA) where: Base-Base interactions energy: -402.519 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.001 local terms energy: -161.358662 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -534.050545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.050545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.639694 (E_RNA) where: Base-Base interactions energy: -388.539 where: short stacking energy: -141.077 Base-Backbone interact. energy: 1.793 local terms energy: -147.894565 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -492.066162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.066162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.625755 (E_RNA) where: Base-Base interactions energy: -351.705 where: short stacking energy: -138.860 Base-Backbone interact. energy: -0.936 local terms energy: -142.984961 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -36.692 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: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -505.678161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.678161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.909515 (E_RNA) where: Base-Base interactions energy: -371.171 where: short stacking energy: -138.978 Base-Backbone interact. energy: -0.243 local terms energy: -135.495922 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -487.076185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.076185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.696560 (E_RNA) where: Base-Base interactions energy: -350.455 where: short stacking energy: -128.877 Base-Backbone interact. energy: -1.635 local terms energy: -135.606571 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -37.210 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: 105 Temperature: 1.250000 Total energy: -484.417436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.417436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.510159 (E_RNA) where: Base-Base interactions energy: -366.666 where: short stacking energy: -130.450 Base-Backbone interact. energy: 1.162 local terms energy: -120.006014 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -461.418152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.418152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.718464 (E_RNA) where: Base-Base interactions energy: -354.351 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.145 local terms energy: -109.223249 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -9.834 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -361.284750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.284750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.149951 (E_RNA) where: Base-Base interactions energy: -266.504 where: short stacking energy: -101.303 Base-Backbone interact. energy: -0.773 local terms energy: -104.872618 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 10.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -578.156590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.156590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.335941 (E_RNA) where: Base-Base interactions energy: -414.200 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.039 local terms energy: -164.097096 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -49.107 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: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -577.061631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.061631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.316208 (E_RNA) where: Base-Base interactions energy: -409.550 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.132 local terms energy: -167.634713 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -52.686 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: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -568.097112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.097112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.340617 (E_RNA) where: Base-Base interactions energy: -411.411 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.001 local terms energy: -156.928953 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -521.566962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.566962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.050062 (E_RNA) where: Base-Base interactions energy: -377.753 where: short stacking energy: -142.088 Base-Backbone interact. energy: -1.944 local terms energy: -142.352938 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -35.016 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: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -502.090689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.090689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.818825 (E_RNA) where: Base-Base interactions energy: -368.765 where: short stacking energy: -138.786 Base-Backbone interact. energy: -0.752 local terms energy: -133.302007 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -38.493 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: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -489.622302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.622302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.191372 (E_RNA) where: Base-Base interactions energy: -354.140 where: short stacking energy: -126.624 Base-Backbone interact. energy: 0.336 local terms energy: -137.387536 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -35.481 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: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -488.370594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.370594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.421046 (E_RNA) where: Base-Base interactions energy: -355.252 where: short stacking energy: -139.165 Base-Backbone interact. energy: -0.064 local terms energy: -134.105267 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -476.640217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.640217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.430579 (E_RNA) where: Base-Base interactions energy: -346.851 where: short stacking energy: -133.226 Base-Backbone interact. energy: 2.013 local terms energy: -132.592333 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -34.242 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: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -453.736441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.736441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.820028 (E_RNA) where: Base-Base interactions energy: -330.840 where: short stacking energy: -122.150 Base-Backbone interact. energy: -0.773 local terms energy: -123.207677 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -360.111687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.111687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.750390 (E_RNA) where: Base-Base interactions energy: -270.789 where: short stacking energy: -109.877 Base-Backbone interact. energy: 0.026 local terms energy: -99.987229 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 10.639 (S_DIST_RNA) chem. 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: -573.600023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.600023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.027934 (E_RNA) where: Base-Base interactions energy: -407.521 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.003 local terms energy: -166.504654 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -572.450220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.450220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.726442 (E_RNA) where: Base-Base interactions energy: -405.546 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.006 local terms energy: -167.173735 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -565.355400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.355400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.631351 (E_RNA) where: Base-Base interactions energy: -403.789 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.003 local terms energy: -161.839752 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -517.335619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.335619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.554188 (E_RNA) where: Base-Base interactions energy: -383.383 where: short stacking energy: -140.206 Base-Backbone interact. energy: -1.376 local terms energy: -132.795353 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -500.369555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.369555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.222607 (E_RNA) where: Base-Base interactions energy: -361.380 where: short stacking energy: -132.589 Base-Backbone interact. energy: -0.108 local terms energy: -140.734951 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -497.597292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.597292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.950467 (E_RNA) where: Base-Base interactions energy: -359.192 where: short stacking energy: -140.117 Base-Backbone interact. energy: -0.108 local terms energy: -138.650964 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -38.724 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: 107 Temperature: 1.200000 Total energy: -487.262724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.262724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.054094 (E_RNA) where: Base-Base interactions energy: -359.212 where: short stacking energy: -129.673 Base-Backbone interact. energy: 2.214 local terms energy: -134.056011 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -468.219857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.219857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.345210 (E_RNA) where: Base-Base interactions energy: -352.847 where: short stacking energy: -129.330 Base-Backbone interact. energy: -0.865 local terms energy: -119.634004 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 5.125 (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: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -470.413540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.413540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.139417 (E_RNA) where: Base-Base interactions energy: -350.674 where: short stacking energy: -135.642 Base-Backbone interact. energy: 0.934 local terms energy: -127.399352 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -379.974650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.974650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.097223 (E_RNA) where: Base-Base interactions energy: -275.722 where: short stacking energy: -115.600 Base-Backbone interact. energy: -1.839 local terms energy: -115.536522 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 13.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -575.509641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.509641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.869313 (E_RNA) where: Base-Base interactions energy: -409.694 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.881 local terms energy: -165.293821 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -574.022047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.022047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.238984 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.212 local terms energy: -168.828165 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -572.573334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.573334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.764298 (E_RNA) where: Base-Base interactions energy: -412.845 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.004 local terms energy: -159.915963 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -503.164593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.164593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.227990 (E_RNA) where: Base-Base interactions energy: -369.663 where: short stacking energy: -133.768 Base-Backbone interact. energy: 0.640 local terms energy: -135.204900 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -498.568952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.568952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.116539 (E_RNA) where: Base-Base interactions energy: -358.752 where: short stacking energy: -137.491 Base-Backbone interact. energy: -0.061 local terms energy: -140.303546 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -507.689643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.689643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.119623 (E_RNA) where: Base-Base interactions energy: -364.916 where: short stacking energy: -131.673 Base-Backbone interact. energy: -0.734 local terms energy: -143.469818 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 1.430 (S_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: -482.315130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.315130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.708248 (E_RNA) where: Base-Base interactions energy: -355.003 where: short stacking energy: -125.272 Base-Backbone interact. energy: -1.021 local terms energy: -131.684715 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -468.888360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.888360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.817959 (E_RNA) where: Base-Base interactions energy: -350.780 where: short stacking energy: -129.082 Base-Backbone interact. energy: -0.776 local terms energy: -120.262115 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -407.253699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.253699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.100643 (E_RNA) where: Base-Base interactions energy: -295.980 where: short stacking energy: -113.658 Base-Backbone interact. energy: -0.725 local terms energy: -120.395115 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 9.847 (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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -452.731314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.731314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.439641 (E_RNA) where: Base-Base interactions energy: -343.305 where: short stacking energy: -125.829 Base-Backbone interact. energy: 3.554 local terms energy: -115.688658 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -575.243269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.243269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.311021 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.002 local terms energy: -163.303541 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -49.688 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: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -571.981124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.981124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.228362 (E_RNA) where: Base-Base interactions energy: -417.257 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.006 local terms energy: -154.965895 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -564.361903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.361903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.599238 (E_RNA) where: Base-Base interactions energy: -411.445 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.001 local terms energy: -153.153188 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -45.516 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -519.037378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.037378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.380917 (E_RNA) where: Base-Base interactions energy: -379.242 where: short stacking energy: -139.563 Base-Backbone interact. energy: -1.130 local terms energy: -140.061123 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -522.697104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.697104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.333101 (E_RNA) where: Base-Base interactions energy: -384.470 where: short stacking energy: -150.674 Base-Backbone interact. energy: 2.540 local terms energy: -141.403484 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -517.498226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.498226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.844009 (E_RNA) where: Base-Base interactions energy: -374.652 where: short stacking energy: -140.536 Base-Backbone interact. energy: -0.175 local terms energy: -143.017123 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -486.089510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.089510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.630424 (E_RNA) where: Base-Base interactions energy: -363.128 where: short stacking energy: -139.361 Base-Backbone interact. energy: 1.658 local terms energy: -126.159818 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -468.471291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.471291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.820028 (E_RNA) where: Base-Base interactions energy: -334.307 where: short stacking energy: -129.907 Base-Backbone interact. energy: -0.469 local terms energy: -137.044354 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -35.517 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: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -382.795892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.795892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.530079 (E_RNA) where: Base-Base interactions energy: -272.555 where: short stacking energy: -99.495 Base-Backbone interact. energy: -0.991 local terms energy: -119.984645 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 10.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -470.008324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.008324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.797012 (E_RNA) where: Base-Base interactions energy: -340.131 where: short stacking energy: -128.170 Base-Backbone interact. energy: 0.467 local terms energy: -134.133335 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -581.767864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.767864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.945484 (E_RNA) where: Base-Base interactions energy: -416.169 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.007 local terms energy: -165.769500 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.209 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: 110 Temperature: 0.950000 Total energy: -570.731641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.731641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.494851 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.004 local terms energy: -166.293741 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.392 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: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -551.517609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.517609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.808601 (E_RNA) where: Base-Base interactions energy: -403.339 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.016 local terms energy: -148.453546 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -523.762910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.762910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.987480 (E_RNA) where: Base-Base interactions energy: -375.601 where: short stacking energy: -138.713 Base-Backbone interact. energy: 0.499 local terms energy: -150.885892 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -40.372 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: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -526.354177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.354177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.811943 (E_RNA) where: Base-Base interactions energy: -387.388 where: short stacking energy: -156.050 Base-Backbone interact. energy: 1.430 local terms energy: -140.853840 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -39.696 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: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -504.852866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.852866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.257811 (E_RNA) where: Base-Base interactions energy: -372.661 where: short stacking energy: -135.970 Base-Backbone interact. energy: 0.147 local terms energy: -132.744282 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -486.709511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.709511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.461316 (E_RNA) where: Base-Base interactions energy: -359.656 where: short stacking energy: -137.402 Base-Backbone interact. energy: 0.203 local terms energy: -128.008031 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -35.537 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: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -468.474095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.474095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.447463 (E_RNA) where: Base-Base interactions energy: -348.753 where: short stacking energy: -128.425 Base-Backbone interact. energy: 1.679 local terms energy: -124.373202 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -448.174862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.174862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.726737 (E_RNA) where: Base-Base interactions energy: -326.315 where: short stacking energy: -119.094 Base-Backbone interact. energy: -0.234 local terms energy: -124.177404 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -32.945 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: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -373.358619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.358619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.603661 (E_RNA) where: Base-Base interactions energy: -277.635 where: short stacking energy: -96.855 Base-Backbone interact. energy: 1.151 local terms energy: -106.120535 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 9.245 (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: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -572.899317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.899317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.163428 (E_RNA) where: Base-Base interactions energy: -414.235 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.582 local terms energy: -158.347163 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -49.220 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -570.238496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.238496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360850 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.002 local terms energy: -155.600615 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -541.438126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.438126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.856178 (E_RNA) where: Base-Base interactions energy: -389.322 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.091 local terms energy: -152.442938 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -517.456613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.456613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.987560 (E_RNA) where: Base-Base interactions energy: -375.227 where: short stacking energy: -141.888 Base-Backbone interact. energy: 0.823 local terms energy: -144.583141 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -496.604514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.604514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.490965 (E_RNA) where: Base-Base interactions energy: -362.705 where: short stacking energy: -132.200 Base-Backbone interact. energy: -1.937 local terms energy: -132.849074 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -513.249760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.249760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.419750 (E_RNA) where: Base-Base interactions energy: -378.294 where: short stacking energy: -152.415 Base-Backbone interact. energy: 0.965 local terms energy: -137.091369 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -39.904 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: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -482.359233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.359233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.045076 (E_RNA) where: Base-Base interactions energy: -349.438 where: short stacking energy: -124.058 Base-Backbone interact. energy: 1.117 local terms energy: -134.724216 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -444.817162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.817162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.617110 (E_RNA) where: Base-Base interactions energy: -330.438 where: short stacking energy: -121.267 Base-Backbone interact. energy: 0.913 local terms energy: -118.091898 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -452.800915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.800915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.003112 (E_RNA) where: Base-Base interactions energy: -322.768 where: short stacking energy: -122.501 Base-Backbone interact. energy: -1.388 local terms energy: -134.846758 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -407.784529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.784529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.479826 (E_RNA) where: Base-Base interactions energy: -301.166 where: short stacking energy: -119.480 Base-Backbone interact. energy: -0.580 local terms energy: -114.734059 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -575.374279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.374279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.674354 (E_RNA) where: Base-Base interactions energy: -416.818 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.000 local terms energy: -159.213696 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.300 (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: 112 Temperature: 0.950000 Total energy: -563.594968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.594968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.662053 (E_RNA) where: Base-Base interactions energy: -406.105 where: short stacking energy: -155.586 Base-Backbone interact. energy: -0.002 local terms energy: -157.555171 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.720 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: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -565.483009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.483009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.600233 (E_RNA) where: Base-Base interactions energy: -404.651 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.002 local terms energy: -160.947600 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -50.409 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: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -511.822791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.822791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.215124 (E_RNA) where: Base-Base interactions energy: -371.604 where: short stacking energy: -131.959 Base-Backbone interact. energy: -0.667 local terms energy: -141.743636 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -514.896626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.896626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.544647 (E_RNA) where: Base-Base interactions energy: -381.417 where: short stacking energy: -139.557 Base-Backbone interact. energy: 0.954 local terms energy: -135.081549 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -506.837633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.837633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.660652 (E_RNA) where: Base-Base interactions energy: -374.286 where: short stacking energy: -142.329 Base-Backbone interact. energy: -1.426 local terms energy: -131.948565 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -478.629459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.629459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.135196 (E_RNA) where: Base-Base interactions energy: -363.158 where: short stacking energy: -140.280 Base-Backbone interact. energy: 0.675 local terms energy: -118.652772 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 2.506 (S_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: 112 Temperature: 1.250000 Total energy: -450.677097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.677097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.783951 (E_RNA) where: Base-Base interactions energy: -326.623 where: short stacking energy: -119.098 Base-Backbone interact. energy: 0.420 local terms energy: -125.872967 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -454.201797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.201797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.089797 (E_RNA) where: Base-Base interactions energy: -337.566 where: short stacking energy: -121.628 Base-Backbone interact. energy: -1.568 local terms energy: -117.955827 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -388.455498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.455498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.727049 (E_RNA) where: Base-Base interactions energy: -296.430 where: short stacking energy: -104.799 Base-Backbone interact. energy: -0.200 local terms energy: -101.097406 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 9.272 (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: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -581.070221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.070221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.419790 (E_RNA) where: Base-Base interactions energy: -414.745 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.633 local terms energy: -166.263278 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -571.958450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.958450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112855 (E_RNA) where: Base-Base interactions energy: -412.675 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.006 local terms energy: -159.431726 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -565.135531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.135531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.568628 (E_RNA) where: Base-Base interactions energy: -407.902 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.167 local terms energy: -159.577952 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -511.979567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.979567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.374294 (E_RNA) where: Base-Base interactions energy: -384.731 where: short stacking energy: -143.283 Base-Backbone interact. energy: -1.430 local terms energy: -126.213290 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -38.705 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: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -497.306529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.306529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.799653 (E_RNA) where: Base-Base interactions energy: -382.220 where: short stacking energy: -136.672 Base-Backbone interact. energy: 1.878 local terms energy: -117.457527 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -32.537 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: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -500.839205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.839205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.759049 (E_RNA) where: Base-Base interactions energy: -372.201 where: short stacking energy: -134.425 Base-Backbone interact. energy: 0.281 local terms energy: -129.839282 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -35.492 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: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -484.771560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.771560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.273691 (E_RNA) where: Base-Base interactions energy: -359.745 where: short stacking energy: -129.554 Base-Backbone interact. energy: 0.372 local terms energy: -126.157463 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 0.502 (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: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -460.142594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.142594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.189629 (E_RNA) where: Base-Base interactions energy: -352.367 where: short stacking energy: -137.124 Base-Backbone interact. energy: -0.054 local terms energy: -113.767838 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -465.106009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.106009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.791974 (E_RNA) where: Base-Base interactions energy: -343.153 where: short stacking energy: -126.249 Base-Backbone interact. energy: 4.772 local terms energy: -128.410437 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -381.967527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.967527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.028553 (E_RNA) where: Base-Base interactions energy: -270.759 where: short stacking energy: -97.009 Base-Backbone interact. energy: 0.117 local terms energy: -116.386253 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -581.336048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.336048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.409393 (E_RNA) where: Base-Base interactions energy: -418.824 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.000 local terms energy: -162.585556 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -572.227907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.227907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.609555 (E_RNA) where: Base-Base interactions energy: -406.289 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.711 local terms energy: -165.608743 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -53.166 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: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -554.137860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.137860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.452335 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.006 local terms energy: -146.666296 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -499.490705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.490705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.951722 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -137.509 Base-Backbone interact. energy: 3.022 local terms energy: -130.734801 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -31.882 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: 114 Temperature: 1.100000 Total energy: -499.113571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.113571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.486369 (E_RNA) where: Base-Base interactions energy: -372.909 where: short stacking energy: -141.510 Base-Backbone interact. energy: 0.896 local terms energy: -127.473600 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -492.531234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.531234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.139261 (E_RNA) where: Base-Base interactions energy: -358.853 where: short stacking energy: -138.788 Base-Backbone interact. energy: -0.297 local terms energy: -135.989455 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -458.222721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.222721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.711651 (E_RNA) where: Base-Base interactions energy: -337.049 where: short stacking energy: -130.077 Base-Backbone interact. energy: 1.799 local terms energy: -127.462363 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 4.489 (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: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -486.820491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.820491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.686927 (E_RNA) where: Base-Base interactions energy: -353.415 where: short stacking energy: -131.829 Base-Backbone interact. energy: 3.727 local terms energy: -142.998629 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -408.850968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.850968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.411736 (E_RNA) where: Base-Base interactions energy: -298.439 where: short stacking energy: -103.588 Base-Backbone interact. energy: 1.538 local terms energy: -116.509989 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 4.561 (S_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: 114 Temperature: 1.350000 Total energy: -423.396933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.396933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.429034 (E_RNA) where: Base-Base interactions energy: -315.477 where: short stacking energy: -113.230 Base-Backbone interact. energy: 0.536 local terms energy: -113.488070 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -573.409686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.409686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.615045 (E_RNA) where: Base-Base interactions energy: -412.648 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.247 local terms energy: -160.720543 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -568.029599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.029599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.245179 (E_RNA) where: Base-Base interactions energy: -414.331 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.003 local terms energy: -155.541838 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -561.221135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.221135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.408902 (E_RNA) where: Base-Base interactions energy: -406.189 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.046 local terms energy: -155.601463 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -514.531997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.531997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.952494 (E_RNA) where: Base-Base interactions energy: -372.629 where: short stacking energy: -138.093 Base-Backbone interact. energy: -0.482 local terms energy: -141.840950 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -505.109703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.109703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.457856 (E_RNA) where: Base-Base interactions energy: -371.832 where: short stacking energy: -137.115 Base-Backbone interact. energy: -1.491 local terms energy: -132.135229 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -485.216086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.216086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.548892 (E_RNA) where: Base-Base interactions energy: -358.925 where: short stacking energy: -129.973 Base-Backbone interact. energy: 2.069 local terms energy: -130.692491 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -459.804412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.804412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.688595 (E_RNA) where: Base-Base interactions energy: -335.389 where: short stacking energy: -132.458 Base-Backbone interact. energy: 0.003 local terms energy: -128.302979 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 3.884 (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: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -487.771632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.771632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.491968 (E_RNA) where: Base-Base interactions energy: -345.788 where: short stacking energy: -135.701 Base-Backbone interact. energy: -1.533 local terms energy: -143.215313 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -409.073626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.073626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.884336 (E_RNA) where: Base-Base interactions energy: -282.736 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.006 local terms energy: -134.142077 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 7.811 (S_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: 115 Temperature: 1.350000 Total energy: -415.643315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.643315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.254118 (E_RNA) where: Base-Base interactions energy: -311.000 where: short stacking energy: -116.340 Base-Backbone interact. energy: 1.303 local terms energy: -107.556864 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -575.525185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.525185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.588804 (E_RNA) where: Base-Base interactions energy: -415.458 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.000 local terms energy: -160.129998 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -565.110285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.110285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.601870 (E_RNA) where: Base-Base interactions energy: -408.278 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.449 local terms energy: -159.204454 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -556.541174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.541174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.642024 (E_RNA) where: Base-Base interactions energy: -397.043 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.022 local terms energy: -160.680818 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -512.470725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.470725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.768266 (E_RNA) where: Base-Base interactions energy: -375.942 where: short stacking energy: -140.800 Base-Backbone interact. energy: 0.588 local terms energy: -137.414364 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -35.697 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: 116 Temperature: 1.100000 Total energy: -487.817290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.817290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.402257 (E_RNA) where: Base-Base interactions energy: -353.853 where: short stacking energy: -128.179 Base-Backbone interact. energy: 0.331 local terms energy: -134.880618 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -32.459 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: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -494.263671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.263671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.968531 (E_RNA) where: Base-Base interactions energy: -363.391 where: short stacking energy: -139.217 Base-Backbone interact. energy: 2.028 local terms energy: -133.605936 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -35.574 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: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -494.576697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.576697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.117402 (E_RNA) where: Base-Base interactions energy: -365.794 where: short stacking energy: -132.332 Base-Backbone interact. energy: 2.132 local terms energy: -131.455282 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -29.722 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: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -463.510833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.510833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.196040 (E_RNA) where: Base-Base interactions energy: -335.353 where: short stacking energy: -124.798 Base-Backbone interact. energy: 2.996 local terms energy: -131.838679 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -37.295 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: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -438.344689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.344689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.681431 (E_RNA) where: Base-Base interactions energy: -323.501 where: short stacking energy: -113.667 Base-Backbone interact. energy: 0.755 local terms energy: -116.936115 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -415.910301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.910301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.890638 (E_RNA) where: Base-Base interactions energy: -295.240 where: short stacking energy: -111.147 Base-Backbone interact. energy: -0.024 local terms energy: -124.626556 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -573.384617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.384617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.671598 (E_RNA) where: Base-Base interactions energy: -406.810 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.291 local terms energy: -166.570491 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -571.153682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.443646 (E_RNA) where: Base-Base interactions energy: -416.741 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.031 local terms energy: -154.672388 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -557.149197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.149197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.230972 (E_RNA) where: Base-Base interactions energy: -401.238 where: short stacking energy: -157.153 Base-Backbone interact. energy: 0.104 local terms energy: -156.096396 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -45.295 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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -526.289420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.289420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.842719 (E_RNA) where: Base-Base interactions energy: -393.150 where: short stacking energy: -145.639 Base-Backbone interact. energy: 2.904 local terms energy: -136.596273 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -500.796690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.796690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.215029 (E_RNA) where: Base-Base interactions energy: -364.593 where: short stacking energy: -140.436 Base-Backbone interact. energy: 0.947 local terms energy: -142.568627 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -486.900390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.900390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.828700 (E_RNA) where: Base-Base interactions energy: -364.161 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.107 local terms energy: -126.559942 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -480.143737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.143737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.255192 (E_RNA) where: Base-Base interactions energy: -353.699 where: short stacking energy: -125.311 Base-Backbone interact. energy: -1.171 local terms energy: -126.864084 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -449.622861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.622861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.045694 (E_RNA) where: Base-Base interactions energy: -331.428 where: short stacking energy: -115.889 Base-Backbone interact. energy: 4.037 local terms energy: -124.655436 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -449.277425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.277425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.189812 (E_RNA) where: Base-Base interactions energy: -329.333 where: short stacking energy: -121.596 Base-Backbone interact. energy: 0.122 local terms energy: -127.978851 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -375.863804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.863804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.372837 (E_RNA) where: Base-Base interactions energy: -273.466 where: short stacking energy: -108.546 Base-Backbone interact. energy: 3.880 local terms energy: -116.787373 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 10.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -578.307258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.307258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.423458 (E_RNA) where: Base-Base interactions energy: -409.316 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.001 local terms energy: -171.156034 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -581.916295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.916295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.172676 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.785 local terms energy: -163.537309 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.692 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: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -558.033822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.033822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.380399 (E_RNA) where: Base-Base interactions energy: -395.967 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.289 local terms energy: -162.272374 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -519.277360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.277360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.974357 (E_RNA) where: Base-Base interactions energy: -374.565 where: short stacking energy: -143.955 Base-Backbone interact. energy: 2.111 local terms energy: -147.520573 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -510.305065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.305065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.969825 (E_RNA) where: Base-Base interactions energy: -378.774 where: short stacking energy: -140.238 Base-Backbone interact. energy: 0.559 local terms energy: -134.189291 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -503.769465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.769465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.846520 (E_RNA) where: Base-Base interactions energy: -359.519 where: short stacking energy: -139.251 Base-Backbone interact. energy: -0.897 local terms energy: -146.430364 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -461.103755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.103755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.868125 (E_RNA) where: Base-Base interactions energy: -344.919 where: short stacking energy: -126.049 Base-Backbone interact. energy: 2.099 local terms energy: -122.048931 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -28.396 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: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -474.883354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.883354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.998354 (E_RNA) where: Base-Base interactions energy: -353.360 where: short stacking energy: -129.698 Base-Backbone interact. energy: -0.364 local terms energy: -123.273791 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -37.732 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: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -453.955433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.955433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.626576 (E_RNA) where: Base-Base interactions energy: -341.989 where: short stacking energy: -122.627 Base-Backbone interact. energy: -0.309 local terms energy: -120.328569 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 8.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -383.323838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.323838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.803499 (E_RNA) where: Base-Base interactions energy: -284.188 where: short stacking energy: -105.152 Base-Backbone interact. energy: -0.643 local terms energy: -101.972543 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -574.967695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.967695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.259773 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.080 local terms energy: -167.151582 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -573.202887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.202887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.859985 (E_RNA) where: Base-Base interactions energy: -411.134 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.002 local terms energy: -162.724035 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -52.238 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: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -557.622092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.622092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.739585 (E_RNA) where: Base-Base interactions energy: -401.066 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.023 local terms energy: -156.869047 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -540.307476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.307476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.708396 (E_RNA) where: Base-Base interactions energy: -396.037 where: short stacking energy: -154.362 Base-Backbone interact. energy: -1.884 local terms energy: -143.254069 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -501.166075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.166075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.561794 (E_RNA) where: Base-Base interactions energy: -372.259 where: short stacking energy: -139.007 Base-Backbone interact. energy: -0.378 local terms energy: -129.924905 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -511.408954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.408954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.253770 (E_RNA) where: Base-Base interactions energy: -368.325 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.460 local terms energy: -144.469702 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -465.686689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.686689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.225845 (E_RNA) where: Base-Base interactions energy: -330.719 where: short stacking energy: -127.543 Base-Backbone interact. energy: 1.222 local terms energy: -138.728716 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -485.685886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.685886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.663786 (E_RNA) where: Base-Base interactions energy: -368.914 where: short stacking energy: -140.234 Base-Backbone interact. energy: 2.994 local terms energy: -122.743489 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -35.382 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: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -463.910211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.910211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.675618 (E_RNA) where: Base-Base interactions energy: -352.170 where: short stacking energy: -128.671 Base-Backbone interact. energy: 4.005 local terms energy: -116.511157 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -29.470 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: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -383.460191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.460191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.090734 (E_RNA) where: Base-Base interactions energy: -275.868 where: short stacking energy: -97.343 Base-Backbone interact. energy: -0.099 local terms energy: -112.124139 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -580.721804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.721804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.938835 (E_RNA) where: Base-Base interactions energy: -413.454 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.001 local terms energy: -167.483843 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -53.057 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -568.408044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.408044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.637233 (E_RNA) where: Base-Base interactions energy: -407.693 where: short stacking energy: -152.033 Base-Backbone interact. energy: -0.001 local terms energy: -160.943017 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -50.516 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: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -557.276017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.276017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.352631 (E_RNA) where: Base-Base interactions energy: -396.495 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.055 local terms energy: -160.802007 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -46.726 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: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -523.313965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.313965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.783835 (E_RNA) where: Base-Base interactions energy: -370.634 where: short stacking energy: -133.035 Base-Backbone interact. energy: -0.449 local terms energy: -152.700775 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -511.288314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.288314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.161758 (E_RNA) where: Base-Base interactions energy: -382.481 where: short stacking energy: -145.004 Base-Backbone interact. energy: 0.946 local terms energy: -131.626783 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -36.090 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: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -483.173901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.173901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.949859 (E_RNA) where: Base-Base interactions energy: -360.862 where: short stacking energy: -131.041 Base-Backbone interact. energy: 1.509 local terms energy: -124.596998 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 0.776 (S_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: 120 Temperature: 1.200000 Total energy: -477.389813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.389813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.654848 (E_RNA) where: Base-Base interactions energy: -339.956 where: short stacking energy: -125.399 Base-Backbone interact. energy: -1.588 local terms energy: -139.111382 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 3.265 (S_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: 120 Temperature: 1.250000 Total energy: -460.656276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.656276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.786569 (E_RNA) where: Base-Base interactions energy: -335.952 where: short stacking energy: -131.650 Base-Backbone interact. energy: -0.373 local terms energy: -126.461578 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -446.465735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.465735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.928377 (E_RNA) where: Base-Base interactions energy: -337.525 where: short stacking energy: -128.415 Base-Backbone interact. energy: -2.084 local terms energy: -108.318716 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -378.471642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.471642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.368043 (E_RNA) where: Base-Base interactions energy: -279.477 where: short stacking energy: -117.316 Base-Backbone interact. energy: 1.556 local terms energy: -108.446554 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -579.173601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.173601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.659220 (E_RNA) where: Base-Base interactions energy: -414.691 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.021 local terms energy: -164.948007 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.457 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: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -569.771543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.771543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.852546 (E_RNA) where: Base-Base interactions energy: -409.056 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.011 local terms energy: -160.785634 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -544.178749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.178749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.499502 (E_RNA) where: Base-Base interactions energy: -394.980 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.009 local terms energy: -149.510664 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -48.793 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -516.381137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.381137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.874896 (E_RNA) where: Base-Base interactions energy: -374.558 where: short stacking energy: -136.818 Base-Backbone interact. energy: 3.153 local terms energy: -145.469499 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -517.706465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.706465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.422034 (E_RNA) where: Base-Base interactions energy: -376.419 where: short stacking energy: -141.426 Base-Backbone interact. energy: -3.029 local terms energy: -139.776798 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -492.325841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.325841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.241595 (E_RNA) where: Base-Base interactions energy: -376.612 where: short stacking energy: -146.250 Base-Backbone interact. energy: 3.949 local terms energy: -121.577817 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -462.550470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.550470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.709963 (E_RNA) where: Base-Base interactions energy: -335.801 where: short stacking energy: -119.182 Base-Backbone interact. energy: -0.149 local terms energy: -128.759763 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -462.884826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.884826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.958788 (E_RNA) where: Base-Base interactions energy: -339.735 where: short stacking energy: -130.352 Base-Backbone interact. energy: -0.510 local terms energy: -125.713904 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 3.074 (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: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -450.872064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.872064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.132457 (E_RNA) where: Base-Base interactions energy: -324.814 where: short stacking energy: -118.629 Base-Backbone interact. energy: 1.339 local terms energy: -128.657569 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 1.260 (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: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -400.908947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.908947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.661933 (E_RNA) where: Base-Base interactions energy: -293.369 where: short stacking energy: -116.013 Base-Backbone interact. energy: 0.094 local terms energy: -113.705858 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -581.549644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.549644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.126717 (E_RNA) where: Base-Base interactions energy: -407.464 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.218 local terms energy: -174.443882 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -51.575 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: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -579.489673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.489673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.851597 (E_RNA) where: Base-Base interactions energy: -411.629 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.001 local terms energy: -168.258406 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -524.728784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.728784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.609245 (E_RNA) where: Base-Base interactions energy: -377.961 where: short stacking energy: -144.886 Base-Backbone interact. energy: -0.337 local terms energy: -148.311363 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -40.196 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: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -542.971462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.971462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.019627 (E_RNA) where: Base-Base interactions energy: -389.928 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.186 local terms energy: -153.135542 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.048 (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: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -501.855335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.855335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.151035 (E_RNA) where: Base-Base interactions energy: -360.974 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.323 local terms energy: -143.853976 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -512.583469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.583469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.237564 (E_RNA) where: Base-Base interactions energy: -372.646 where: short stacking energy: -142.723 Base-Backbone interact. energy: -0.685 local terms energy: -140.617370 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -478.513909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.513909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.840664 (E_RNA) where: Base-Base interactions energy: -354.293 where: short stacking energy: -131.711 Base-Backbone interact. energy: 2.672 local terms energy: -128.219326 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 1.327 (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: 122 Temperature: 1.250000 Total energy: -467.168024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.168024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.002839 (E_RNA) where: Base-Base interactions energy: -350.905 where: short stacking energy: -130.874 Base-Backbone interact. energy: -0.173 local terms energy: -118.925676 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -30.408 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: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -414.171221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.171221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.182276 (E_RNA) where: Base-Base interactions energy: -305.720 where: short stacking energy: -109.696 Base-Backbone interact. energy: 0.897 local terms energy: -113.360015 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -455.416383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.416383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.654930 (E_RNA) where: Base-Base interactions energy: -338.125 where: short stacking energy: -125.522 Base-Backbone interact. energy: 0.628 local terms energy: -122.158200 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -581.556284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.556284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.720356 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.747 local terms energy: -172.817183 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -565.870741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.715459 (E_RNA) where: Base-Base interactions energy: -403.565 where: short stacking energy: -154.643 Base-Backbone interact. energy: -0.001 local terms energy: -163.149608 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.243 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: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -527.844603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.844603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.435607 (E_RNA) where: Base-Base interactions energy: -387.863 where: short stacking energy: -146.387 Base-Backbone interact. energy: 1.644 local terms energy: -144.215759 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -549.678172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.678172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.866275 (E_RNA) where: Base-Base interactions energy: -408.464 where: short stacking energy: -162.463 Base-Backbone interact. energy: 0.145 local terms energy: -142.368312 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.188 (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: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -507.088945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.088945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.498241 (E_RNA) where: Base-Base interactions energy: -363.775 where: short stacking energy: -141.050 Base-Backbone interact. energy: -0.886 local terms energy: -143.836987 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -509.265839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.265839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.250276 (E_RNA) where: Base-Base interactions energy: -374.852 where: short stacking energy: -140.874 Base-Backbone interact. energy: 1.805 local terms energy: -140.199094 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.996 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -464.783880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.783880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.086628 (E_RNA) where: Base-Base interactions energy: -334.338 where: short stacking energy: -122.280 Base-Backbone interact. energy: 3.187 local terms energy: -134.935863 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -466.003360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.003360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.677335 (E_RNA) where: Base-Base interactions energy: -335.525 where: short stacking energy: -122.647 Base-Backbone interact. energy: -1.104 local terms energy: -132.415404 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -403.317512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.317512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.361153 (E_RNA) where: Base-Base interactions energy: -295.034 where: short stacking energy: -118.246 Base-Backbone interact. energy: -0.420 local terms energy: -112.906792 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -460.168727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.168727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.590735 (E_RNA) where: Base-Base interactions energy: -341.287 where: short stacking energy: -127.636 Base-Backbone interact. energy: -0.303 local terms energy: -121.000027 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -33.035 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: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -583.623041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.623041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.680405 (E_RNA) where: Base-Base interactions energy: -414.966 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.004 local terms energy: -168.710592 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -570.194598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.194598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.382914 (E_RNA) where: Base-Base interactions energy: -417.006 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.143 local terms energy: -153.233979 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -554.122717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.122717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.544574 (E_RNA) where: Base-Base interactions energy: -396.382 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.106 local terms energy: -158.056318 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -50.133 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -518.416424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.416424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.923174 (E_RNA) where: Base-Base interactions energy: -368.346 where: short stacking energy: -135.461 Base-Backbone interact. energy: -0.738 local terms energy: -149.839659 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -38.570 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: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -503.260434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.260434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.751615 (E_RNA) where: Base-Base interactions energy: -371.495 where: short stacking energy: -140.368 Base-Backbone interact. energy: 0.144 local terms energy: -134.399940 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -33.861 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: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -494.168873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.168873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.728203 (E_RNA) where: Base-Base interactions energy: -362.223 where: short stacking energy: -132.639 Base-Backbone interact. energy: 0.118 local terms energy: -132.623202 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -483.180033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.180033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.066527 (E_RNA) where: Base-Base interactions energy: -351.835 where: short stacking energy: -131.668 Base-Backbone interact. energy: -0.687 local terms energy: -134.544456 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 3.886 (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: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -463.768877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.768877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.583801 (E_RNA) where: Base-Base interactions energy: -346.659 where: short stacking energy: -125.647 Base-Backbone interact. energy: -0.611 local terms energy: -119.313191 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -477.283762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.283762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.903538 (E_RNA) where: Base-Base interactions energy: -364.633 where: short stacking energy: -133.727 Base-Backbone interact. energy: 6.144 local terms energy: -119.414388 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -32.518 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: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -406.808610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.808610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.303489 (E_RNA) where: Base-Base interactions energy: -308.581 where: short stacking energy: -112.640 Base-Backbone interact. energy: -0.901 local terms energy: -101.821544 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -577.924262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.924262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.156518 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.008 local terms energy: -166.899402 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -50.766 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: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -565.977870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.977870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.242892 (E_RNA) where: Base-Base interactions energy: -410.058 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.048 local terms energy: -156.136234 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -562.639906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.639906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.687273 (E_RNA) where: Base-Base interactions energy: -410.846 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.010 local terms energy: -152.012098 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -512.814765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.814765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.693910 (E_RNA) where: Base-Base interactions energy: -380.994 where: short stacking energy: -143.075 Base-Backbone interact. energy: 1.702 local terms energy: -135.765482 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -520.047247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.047247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.380941 (E_RNA) where: Base-Base interactions energy: -379.700 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.646 local terms energy: -141.034797 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -39.141 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: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -493.385670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.385670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.041997 (E_RNA) where: Base-Base interactions energy: -358.472 where: short stacking energy: -134.297 Base-Backbone interact. energy: 0.260 local terms energy: -137.829871 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -478.926193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.926193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.430242 (E_RNA) where: Base-Base interactions energy: -354.988 where: short stacking energy: -127.487 Base-Backbone interact. energy: 0.416 local terms energy: -124.857801 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -30.441 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -466.404704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.404704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.368422 (E_RNA) where: Base-Base interactions energy: -342.412 where: short stacking energy: -127.790 Base-Backbone interact. energy: -1.119 local terms energy: -124.837579 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -451.634503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.634503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.470977 (E_RNA) where: Base-Base interactions energy: -330.771 where: short stacking energy: -126.462 Base-Backbone interact. energy: -0.236 local terms energy: -122.463696 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -32.015 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: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -396.447134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.447134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.682450 (E_RNA) where: Base-Base interactions energy: -291.707 where: short stacking energy: -112.323 Base-Backbone interact. energy: -1.158 local terms energy: -114.816818 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 11.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -575.985233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.985233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.110514 (E_RNA) where: Base-Base interactions energy: -415.635 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.202 local terms energy: -160.273206 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -563.880007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.880007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.144446 (E_RNA) where: Base-Base interactions energy: -401.088 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.010 local terms energy: -163.046361 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -556.704411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.704411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.917767 (E_RNA) where: Base-Base interactions energy: -404.475 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.406 local terms energy: -152.036141 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -508.117399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.117399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.848818 (E_RNA) where: Base-Base interactions energy: -366.988 where: short stacking energy: -138.449 Base-Backbone interact. energy: -1.091 local terms energy: -140.769398 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -36.491 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: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -497.952306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.952306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.398176 (E_RNA) where: Base-Base interactions energy: -358.110 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.888 local terms energy: -140.400630 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -479.353910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.353910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.235467 (E_RNA) where: Base-Base interactions energy: -344.407 where: short stacking energy: -133.852 Base-Backbone interact. energy: 0.500 local terms energy: -137.329198 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -31.621 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: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -472.746839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.746839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.782912 (E_RNA) where: Base-Base interactions energy: -346.316 where: short stacking energy: -132.263 Base-Backbone interact. energy: -1.083 local terms energy: -129.384157 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -480.299639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.299639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.640171 (E_RNA) where: Base-Base interactions energy: -353.397 where: short stacking energy: -131.448 Base-Backbone interact. energy: -1.008 local terms energy: -126.235207 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -36.188 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: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -418.821448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.821448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.136022 (E_RNA) where: Base-Base interactions energy: -314.954 where: short stacking energy: -122.822 Base-Backbone interact. energy: -0.088 local terms energy: -114.093950 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 10.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -444.735590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.735590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.487902 (E_RNA) where: Base-Base interactions energy: -329.190 where: short stacking energy: -117.762 Base-Backbone interact. energy: -0.488 local terms energy: -116.809884 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -568.559993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.559993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.710764 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.127 local terms energy: -159.669072 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -574.154504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.154504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.713439 (E_RNA) where: Base-Base interactions energy: -409.610 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.003 local terms energy: -165.099880 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -47.351 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: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -558.538662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.538662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.765200 (E_RNA) where: Base-Base interactions energy: -404.635 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.001 local terms energy: -154.128953 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -45.686 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: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -525.269060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.269060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.953913 (E_RNA) where: Base-Base interactions energy: -381.574 where: short stacking energy: -149.214 Base-Backbone interact. energy: -0.693 local terms energy: -143.686575 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -499.126285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.126285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.241669 (E_RNA) where: Base-Base interactions energy: -362.847 where: short stacking energy: -132.639 Base-Backbone interact. energy: -0.659 local terms energy: -138.735406 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -483.460626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.460626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.454880 (E_RNA) where: Base-Base interactions energy: -354.629 where: short stacking energy: -130.700 Base-Backbone interact. energy: 0.292 local terms energy: -130.117367 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -35.665 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: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -481.606172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.606172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.959955 (E_RNA) where: Base-Base interactions energy: -347.444 where: short stacking energy: -135.775 Base-Backbone interact. energy: -0.685 local terms energy: -137.831289 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -476.620822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.620822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.392448 (E_RNA) where: Base-Base interactions energy: -351.335 where: short stacking energy: -130.061 Base-Backbone interact. energy: 2.933 local terms energy: -130.991044 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 2.772 (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: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -425.714042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.714042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.398137 (E_RNA) where: Base-Base interactions energy: -308.974 where: short stacking energy: -120.195 Base-Backbone interact. energy: -0.383 local terms energy: -125.041821 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -391.348695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.348695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.186592 (E_RNA) where: Base-Base interactions energy: -287.694 where: short stacking energy: -99.374 Base-Backbone interact. energy: -0.811 local terms energy: -104.682019 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -25.715 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: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -579.738819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.738819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.786006 (E_RNA) where: Base-Base interactions energy: -405.743 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.151 local terms energy: -173.892233 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -551.712631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.712631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.165779 (E_RNA) where: Base-Base interactions energy: -408.682 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.028 local terms energy: -144.533860 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -562.034488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.034488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.416274 (E_RNA) where: Base-Base interactions energy: -405.553 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.001 local terms energy: -156.862559 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.631 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: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -525.479293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.479293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.848402 (E_RNA) where: Base-Base interactions energy: -381.972 where: short stacking energy: -146.934 Base-Backbone interact. energy: 2.263 local terms energy: -147.138729 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -36.723 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: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -488.196807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.196807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.657383 (E_RNA) where: Base-Base interactions energy: -359.556 where: short stacking energy: -131.861 Base-Backbone interact. energy: 0.621 local terms energy: -130.721987 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -480.267475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.267475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.845281 (E_RNA) where: Base-Base interactions energy: -353.057 where: short stacking energy: -134.496 Base-Backbone interact. energy: -0.169 local terms energy: -128.619792 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -484.607716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.607716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.274512 (E_RNA) where: Base-Base interactions energy: -347.473 where: short stacking energy: -129.001 Base-Backbone interact. energy: -0.526 local terms energy: -140.275379 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 3.667 (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: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -480.233644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.233644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.738852 (E_RNA) where: Base-Base interactions energy: -350.985 where: short stacking energy: -140.597 Base-Backbone interact. energy: -1.470 local terms energy: -129.283808 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -34.619 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: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -436.773567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.773567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.678852 (E_RNA) where: Base-Base interactions energy: -323.846 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.089 local terms energy: -120.743409 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -401.346327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.346327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.320543 (E_RNA) where: Base-Base interactions energy: -292.998 where: short stacking energy: -105.799 Base-Backbone interact. energy: 0.876 local terms energy: -116.199146 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -576.089470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.089470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.694650 (E_RNA) where: Base-Base interactions energy: -407.519 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.044 local terms energy: -169.132022 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -572.049887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.228298 (E_RNA) where: Base-Base interactions energy: -409.676 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.000 local terms energy: -162.660092 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -543.701681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.701681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.040610 (E_RNA) where: Base-Base interactions energy: -406.278 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.007 local terms energy: -143.417301 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -496.795382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.795382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.489543 (E_RNA) where: Base-Base interactions energy: -367.707 where: short stacking energy: -136.445 Base-Backbone interact. energy: 3.770 local terms energy: -133.552518 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -504.370888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.370888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.748138 (E_RNA) where: Base-Base interactions energy: -376.700 where: short stacking energy: -137.118 Base-Backbone interact. energy: 0.449 local terms energy: -128.679693 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -492.171620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.171620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.267672 (E_RNA) where: Base-Base interactions energy: -357.966 where: short stacking energy: -130.467 Base-Backbone interact. energy: -0.430 local terms energy: -134.871830 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -485.286914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.286914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.459229 (E_RNA) where: Base-Base interactions energy: -365.039 where: short stacking energy: -137.457 Base-Backbone interact. energy: -0.795 local terms energy: -120.625838 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -500.517274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.517274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.850187 (E_RNA) where: Base-Base interactions energy: -357.924 where: short stacking energy: -134.638 Base-Backbone interact. energy: 0.889 local terms energy: -144.957475 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -442.302895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.302895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.325467 (E_RNA) where: Base-Base interactions energy: -327.207 where: short stacking energy: -129.880 Base-Backbone interact. energy: 5.443 local terms energy: -123.561408 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -387.058826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.058826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.380414 (E_RNA) where: Base-Base interactions energy: -309.896 where: short stacking energy: -109.743 Base-Backbone interact. energy: 0.439 local terms energy: -88.150810 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -4.900 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -583.621380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.621380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.731351 (E_RNA) where: Base-Base interactions energy: -421.982 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.899 local terms energy: -160.850060 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -573.131345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.131345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320041 (E_RNA) where: Base-Base interactions energy: -407.696 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.123 local terms energy: -165.500735 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -510.397467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.397467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.974818 (E_RNA) where: Base-Base interactions energy: -371.306 where: short stacking energy: -139.622 Base-Backbone interact. energy: -1.442 local terms energy: -139.227133 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -550.309125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.309125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.888069 (E_RNA) where: Base-Base interactions energy: -396.448 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.043 local terms energy: -154.396854 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -506.773624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.773624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.608509 (E_RNA) where: Base-Base interactions energy: -389.921 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.469 local terms energy: -117.218670 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -510.587240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.587240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.224722 (E_RNA) where: Base-Base interactions energy: -369.932 where: short stacking energy: -140.172 Base-Backbone interact. energy: -1.521 local terms energy: -139.771605 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -36.308 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: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -475.892984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.892984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.653565 (E_RNA) where: Base-Base interactions energy: -340.129 where: short stacking energy: -129.241 Base-Backbone interact. energy: -0.225 local terms energy: -138.299611 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -473.948189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.948189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.832015 (E_RNA) where: Base-Base interactions energy: -351.446 where: short stacking energy: -133.005 Base-Backbone interact. energy: -0.247 local terms energy: -123.139140 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -473.980823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.980823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.423574 (E_RNA) where: Base-Base interactions energy: -351.217 where: short stacking energy: -135.674 Base-Backbone interact. energy: 1.070 local terms energy: -128.276893 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 4.443 (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: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -396.498406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.498406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.928937 (E_RNA) where: Base-Base interactions energy: -293.120 where: short stacking energy: -113.446 Base-Backbone interact. energy: 0.525 local terms energy: -117.746881 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 12.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -582.668342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.668342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.719830 (E_RNA) where: Base-Base interactions energy: -418.461 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.002 local terms energy: -164.257478 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -574.520030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.520030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.906170 (E_RNA) where: Base-Base interactions energy: -410.822 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.008 local terms energy: -164.076166 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -51.977 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: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -517.821003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.821003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.719526 (E_RNA) where: Base-Base interactions energy: -383.682 where: short stacking energy: -144.111 Base-Backbone interact. energy: -0.404 local terms energy: -134.634089 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.899 (S_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: 131 Temperature: 1.050000 Total energy: -511.673485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.673485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.048291 (E_RNA) where: Base-Base interactions energy: -374.335 where: short stacking energy: -143.328 Base-Backbone interact. energy: 0.513 local terms energy: -141.225993 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 3.375 (S_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: 131 Temperature: 1.100000 Total energy: -536.287807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.287807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.505495 (E_RNA) where: Base-Base interactions energy: -395.771 where: short stacking energy: -152.414 Base-Backbone interact. energy: 0.707 local terms energy: -141.741599 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -487.383352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.383352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.459003 (E_RNA) where: Base-Base interactions energy: -349.216 where: short stacking energy: -131.162 Base-Backbone interact. energy: -1.103 local terms energy: -138.139800 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -35.685 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: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -481.421457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.421457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.541386 (E_RNA) where: Base-Base interactions energy: -357.393 where: short stacking energy: -135.015 Base-Backbone interact. energy: -0.458 local terms energy: -127.173878 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -493.935882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.935882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.517714 (E_RNA) where: Base-Base interactions energy: -369.478 where: short stacking energy: -136.181 Base-Backbone interact. energy: -0.025 local terms energy: -128.014994 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -454.637874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.637874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.607331 (E_RNA) where: Base-Base interactions energy: -331.119 where: short stacking energy: -119.413 Base-Backbone interact. energy: -0.345 local terms energy: -126.143982 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -400.709964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.709964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.362222 (E_RNA) where: Base-Base interactions energy: -285.348 where: short stacking energy: -97.586 Base-Backbone interact. energy: -0.006 local terms energy: -118.007905 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -25.287 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: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -577.818467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.818467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.892807 (E_RNA) where: Base-Base interactions energy: -421.008 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.480 local terms energy: -156.405017 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -48.837 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: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -573.645601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.645601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.979545 (E_RNA) where: Base-Base interactions energy: -413.322 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.302 local terms energy: -160.355465 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -525.370273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.370273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.491104 (E_RNA) where: Base-Base interactions energy: -368.462 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.282 local terms energy: -158.747781 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -504.299228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.299228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.020824 (E_RNA) where: Base-Base interactions energy: -376.643 where: short stacking energy: -139.995 Base-Backbone interact. energy: -0.445 local terms energy: -128.933620 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -494.793150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.793150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.015563 (E_RNA) where: Base-Base interactions energy: -356.662 where: short stacking energy: -140.657 Base-Backbone interact. energy: -0.646 local terms energy: -140.707845 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -526.794794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.794794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.136053 (E_RNA) where: Base-Base interactions energy: -386.241 where: short stacking energy: -148.646 Base-Backbone interact. energy: 0.230 local terms energy: -141.125336 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -44.341 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: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -512.605995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.605995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.136779 (E_RNA) where: Base-Base interactions energy: -375.597 where: short stacking energy: -132.379 Base-Backbone interact. energy: -0.700 local terms energy: -136.840277 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -36.424 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: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -487.984344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.984344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.242455 (E_RNA) where: Base-Base interactions energy: -372.223 where: short stacking energy: -136.894 Base-Backbone interact. energy: -1.170 local terms energy: -114.850018 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -473.010766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.010766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.446868 (E_RNA) where: Base-Base interactions energy: -338.660 where: short stacking energy: -116.273 Base-Backbone interact. energy: 0.845 local terms energy: -135.632539 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -36.537 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: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -384.265451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.265451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.786104 (E_RNA) where: Base-Base interactions energy: -283.997 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.152 local terms energy: -109.088422 where: bonds (distance) C4'-P energy: -11.910 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -581.508857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.508857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.020849 (E_RNA) where: Base-Base interactions energy: -414.628 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.003 local terms energy: -167.390400 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.773 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: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -575.156640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.156640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.566425 (E_RNA) where: Base-Base interactions energy: -409.302 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.001 local terms energy: -166.263504 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -528.659823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.659823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.987797 (E_RNA) where: Base-Base interactions energy: -389.748 where: short stacking energy: -145.700 Base-Backbone interact. energy: -0.898 local terms energy: -138.341232 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -38.010 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -520.403061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.403061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.171624 (E_RNA) where: Base-Base interactions energy: -369.717 where: short stacking energy: -141.910 Base-Backbone interact. energy: 2.368 local terms energy: -153.822210 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -500.099251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.099251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.997163 (E_RNA) where: Base-Base interactions energy: -360.594 where: short stacking energy: -128.659 Base-Backbone interact. energy: -0.909 local terms energy: -139.493566 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -504.498581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.498581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.257122 (E_RNA) where: Base-Base interactions energy: -368.033 where: short stacking energy: -141.837 Base-Backbone interact. energy: -1.803 local terms energy: -136.520036 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -516.488688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.488688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.541437 (E_RNA) where: Base-Base interactions energy: -390.299 where: short stacking energy: -152.547 Base-Backbone interact. energy: 1.115 local terms energy: -129.948437 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -476.424934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.424934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.574544 (E_RNA) where: Base-Base interactions energy: -348.648 where: short stacking energy: -125.249 Base-Backbone interact. energy: 1.309 local terms energy: -130.235242 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -479.449952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.449952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.203533 (E_RNA) where: Base-Base interactions energy: -342.471 where: short stacking energy: -131.978 Base-Backbone interact. energy: -0.560 local terms energy: -138.171934 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -385.961886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.961886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.798120 (E_RNA) where: Base-Base interactions energy: -278.742 where: short stacking energy: -93.395 Base-Backbone interact. energy: -0.311 local terms energy: -112.744708 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -584.185522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.478307 (E_RNA) where: Base-Base interactions energy: -412.783 where: short stacking energy: -164.294 Base-Backbone interact. energy: 0.320 local terms energy: -172.015411 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -565.621017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.621017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.670034 (E_RNA) where: Base-Base interactions energy: -407.540 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.048 local terms energy: -158.081796 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -528.948068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.948068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.138802 (E_RNA) where: Base-Base interactions energy: -388.924 where: short stacking energy: -148.310 Base-Backbone interact. energy: -0.143 local terms energy: -140.071724 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -512.189723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.189723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.102125 (E_RNA) where: Base-Base interactions energy: -373.314 where: short stacking energy: -144.306 Base-Backbone interact. energy: -0.793 local terms energy: -138.995003 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -32.860 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: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -496.648921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.648921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.026063 (E_RNA) where: Base-Base interactions energy: -362.348 where: short stacking energy: -137.919 Base-Backbone interact. energy: -3.181 local terms energy: -133.497851 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -37.295 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: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -490.513671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.513671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.915774 (E_RNA) where: Base-Base interactions energy: -357.928 where: short stacking energy: -131.134 Base-Backbone interact. energy: -0.695 local terms energy: -134.292607 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 2.402 (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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -512.206616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.206616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.562895 (E_RNA) where: Base-Base interactions energy: -377.027 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.282 local terms energy: -135.254399 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -490.321962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.321962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.783034 (E_RNA) where: Base-Base interactions energy: -358.994 where: short stacking energy: -140.045 Base-Backbone interact. energy: -0.751 local terms energy: -136.038060 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -471.372952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.372952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.530789 (E_RNA) where: Base-Base interactions energy: -355.964 where: short stacking energy: -136.717 Base-Backbone interact. energy: 3.034 local terms energy: -119.600860 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -379.222011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.222011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.373434 (E_RNA) where: Base-Base interactions energy: -273.995 where: short stacking energy: -103.920 Base-Backbone interact. energy: -0.034 local terms energy: -110.343710 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -590.595362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.595362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.057743 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.241 local terms energy: -166.473363 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -50.953 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: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -574.488210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.488210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.636416 (E_RNA) where: Base-Base interactions energy: -410.112 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.022 local terms energy: -164.502634 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -512.133085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.133085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.691531 (E_RNA) where: Base-Base interactions energy: -376.558 where: short stacking energy: -148.349 Base-Backbone interact. energy: 3.664 local terms energy: -139.797892 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -35.522 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: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -514.071249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.071249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.633157 (E_RNA) where: Base-Base interactions energy: -376.995 where: short stacking energy: -133.900 Base-Backbone interact. energy: 3.265 local terms energy: -141.902910 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -36.191 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: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -520.146957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.146957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.930172 (E_RNA) where: Base-Base interactions energy: -385.057 where: short stacking energy: -144.315 Base-Backbone interact. energy: -0.547 local terms energy: -135.327035 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -35.573 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: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -507.673077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.673077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.509970 (E_RNA) where: Base-Base interactions energy: -365.254 where: short stacking energy: -141.289 Base-Backbone interact. energy: -0.322 local terms energy: -146.167447 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -484.645956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.645956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.923998 (E_RNA) where: Base-Base interactions energy: -356.119 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.406 local terms energy: -129.399059 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 1.278 (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: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -472.669774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.669774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.135681 (E_RNA) where: Base-Base interactions energy: -347.818 where: short stacking energy: -133.338 Base-Backbone interact. energy: 1.076 local terms energy: -128.393155 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -475.879396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.879396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.625600 (E_RNA) where: Base-Base interactions energy: -355.768 where: short stacking energy: -124.795 Base-Backbone interact. energy: -0.093 local terms energy: -120.764353 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -31.048 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: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -385.188475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.188475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.696086 (E_RNA) where: Base-Base interactions energy: -290.974 where: short stacking energy: -120.474 Base-Backbone interact. energy: -0.315 local terms energy: -100.406985 where: bonds (distance) C4'-P energy: -4.042 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -581.779041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.779041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.003773 (E_RNA) where: Base-Base interactions energy: -416.241 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.130 local terms energy: -165.633032 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -49.541 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: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -588.590670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.590670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.751588 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.000 local terms energy: -168.145590 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -49.848 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: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -511.221800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.221800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.696509 (E_RNA) where: Base-Base interactions energy: -373.195 where: short stacking energy: -140.502 Base-Backbone interact. energy: -0.552 local terms energy: -137.949735 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -34.853 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: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -518.372617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.372617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.385951 (E_RNA) where: Base-Base interactions energy: -380.102 where: short stacking energy: -136.198 Base-Backbone interact. energy: 1.481 local terms energy: -140.765121 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -522.846991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.846991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.498523 (E_RNA) where: Base-Base interactions energy: -383.448 where: short stacking energy: -149.533 Base-Backbone interact. energy: -0.007 local terms energy: -141.765267 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -500.648952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.648952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.222756 (E_RNA) where: Base-Base interactions energy: -359.639 where: short stacking energy: -134.397 Base-Backbone interact. energy: -0.306 local terms energy: -141.277617 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -489.081102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.081102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.006920 (E_RNA) where: Base-Base interactions energy: -357.316 where: short stacking energy: -132.899 Base-Backbone interact. energy: 0.313 local terms energy: -135.003426 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -459.108483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.108483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.454354 (E_RNA) where: Base-Base interactions energy: -343.628 where: short stacking energy: -123.307 Base-Backbone interact. energy: -0.629 local terms energy: -116.196711 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -450.232727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.232727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.757520 (E_RNA) where: Base-Base interactions energy: -331.994 where: short stacking energy: -119.002 Base-Backbone interact. energy: -1.845 local terms energy: -120.918609 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -382.403625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.403625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.842985 (E_RNA) where: Base-Base interactions energy: -277.336 where: short stacking energy: -97.656 Base-Backbone interact. energy: -0.107 local terms energy: -109.399862 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -581.657984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.657984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.867043 (E_RNA) where: Base-Base interactions energy: -413.629 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.011 local terms energy: -168.548739 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -509.126005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.126005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.766758 (E_RNA) where: Base-Base interactions energy: -366.135 where: short stacking energy: -137.005 Base-Backbone interact. energy: -0.441 local terms energy: -143.191103 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -568.643049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.643049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.078702 (E_RNA) where: Base-Base interactions energy: -413.355 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.011 local terms energy: -155.712537 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -515.240051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.240051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.448348 (E_RNA) where: Base-Base interactions energy: -383.305 where: short stacking energy: -146.293 Base-Backbone interact. energy: -0.393 local terms energy: -132.750222 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 1.208 (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: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -532.881622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.881622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.059586 (E_RNA) where: Base-Base interactions energy: -392.215 where: short stacking energy: -150.595 Base-Backbone interact. energy: 0.795 local terms energy: -144.481178 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.842 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -516.234065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.234065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.725525 (E_RNA) where: Base-Base interactions energy: -368.412 where: short stacking energy: -144.637 Base-Backbone interact. energy: -1.924 local terms energy: -147.390106 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -479.169914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.169914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.369434 (E_RNA) where: Base-Base interactions energy: -349.897 where: short stacking energy: -129.724 Base-Backbone interact. energy: 2.181 local terms energy: -134.652847 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -474.853767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.853767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.588660 (E_RNA) where: Base-Base interactions energy: -348.304 where: short stacking energy: -132.073 Base-Backbone interact. energy: 4.496 local terms energy: -133.780654 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -37.450 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: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -451.057105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.057105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.807631 (E_RNA) where: Base-Base interactions energy: -331.983 where: short stacking energy: -120.767 Base-Backbone interact. energy: -0.704 local terms energy: -121.120955 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 2.751 (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: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -366.737820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.737820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.087230 (E_RNA) where: Base-Base interactions energy: -264.458 where: short stacking energy: -97.355 Base-Backbone interact. energy: -0.512 local terms energy: -109.655011 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -574.296883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.296883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.629838 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -168.480 Base-Backbone interact. energy: -0.001 local terms energy: -154.657509 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.333 (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: 138 Temperature: 0.950000 Total energy: -528.554868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.554868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.933904 (E_RNA) where: Base-Base interactions energy: -385.980 where: short stacking energy: -143.218 Base-Backbone interact. energy: 0.310 local terms energy: -143.263749 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -37.839 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: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -564.361577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.361577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.500264 (E_RNA) where: Base-Base interactions energy: -405.603 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.002 local terms energy: -158.895157 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -48.030 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -531.598714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.598714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.988558 (E_RNA) where: Base-Base interactions energy: -388.035 where: short stacking energy: -150.643 Base-Backbone interact. energy: 0.267 local terms energy: -144.220185 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -518.780531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.780531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.953394 (E_RNA) where: Base-Base interactions energy: -382.283 where: short stacking energy: -141.209 Base-Backbone interact. energy: -0.495 local terms energy: -137.174756 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -38.445 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: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -528.646967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.646967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.241380 (E_RNA) where: Base-Base interactions energy: -385.074 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.656 local terms energy: -144.458411 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -493.508421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.508421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.635434 (E_RNA) where: Base-Base interactions energy: -363.357 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.252 local terms energy: -134.027358 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 4.127 (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: 138 Temperature: 1.250000 Total energy: -465.443567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.443567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.345377 (E_RNA) where: Base-Base interactions energy: -332.163 where: short stacking energy: -126.175 Base-Backbone interact. energy: -0.203 local terms energy: -136.978799 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -461.020190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.020190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.936567 (E_RNA) where: Base-Base interactions energy: -350.063 where: short stacking energy: -123.832 Base-Backbone interact. energy: -0.050 local terms energy: -117.857623 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -373.634755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.634755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.942876 (E_RNA) where: Base-Base interactions energy: -273.410 where: short stacking energy: -100.231 Base-Backbone interact. energy: 0.098 local terms energy: -111.267640 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 10.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -585.179500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.179500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.426922 (E_RNA) where: Base-Base interactions energy: -417.524 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.123 local terms energy: -167.779641 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -575.431093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.431093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.712278 (E_RNA) where: Base-Base interactions energy: -412.144 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.001 local terms energy: -163.567917 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -519.969760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.969760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.932587 (E_RNA) where: Base-Base interactions energy: -375.768 where: short stacking energy: -140.646 Base-Backbone interact. energy: -0.121 local terms energy: -145.043178 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -512.220156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.220156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.581650 (E_RNA) where: Base-Base interactions energy: -372.498 where: short stacking energy: -140.368 Base-Backbone interact. energy: -1.458 local terms energy: -138.626138 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -515.442147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.442147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.536315 (E_RNA) where: Base-Base interactions energy: -374.579 where: short stacking energy: -146.641 Base-Backbone interact. energy: -0.093 local terms energy: -141.864940 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -521.816900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.816900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.131535 (E_RNA) where: Base-Base interactions energy: -377.202 where: short stacking energy: -146.723 Base-Backbone interact. energy: -0.021 local terms energy: -146.506352 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -491.377377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.377377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.851065 (E_RNA) where: Base-Base interactions energy: -360.076 where: short stacking energy: -131.873 Base-Backbone interact. energy: 3.678 local terms energy: -136.453414 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -459.985649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.985649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.296392 (E_RNA) where: Base-Base interactions energy: -343.773 where: short stacking energy: -130.953 Base-Backbone interact. energy: 3.620 local terms energy: -123.143656 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 3.311 (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: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -451.831746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.831746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.223330 (E_RNA) where: Base-Base interactions energy: -339.093 where: short stacking energy: -123.741 Base-Backbone interact. energy: 2.052 local terms energy: -118.182624 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -360.113635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.113635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.271175 (E_RNA) where: Base-Base interactions energy: -264.440 where: short stacking energy: -91.824 Base-Backbone interact. energy: -0.173 local terms energy: -102.658351 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -580.253944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.253944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.425003 (E_RNA) where: Base-Base interactions energy: -407.598 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.017 local terms energy: -172.810682 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -52.299 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: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -575.566148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.566148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.724861 (E_RNA) where: Base-Base interactions energy: -416.107 where: short stacking energy: -173.289 Base-Backbone interact. energy: -0.015 local terms energy: -159.602547 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -52.413 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -515.207391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.207391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.023299 (E_RNA) where: Base-Base interactions energy: -380.742 where: short stacking energy: -145.334 Base-Backbone interact. energy: 0.665 local terms energy: -135.946495 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -523.145533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.145533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.388981 (E_RNA) where: Base-Base interactions energy: -375.373 where: short stacking energy: -138.218 Base-Backbone interact. energy: 0.601 local terms energy: -148.616611 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -528.562275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.562275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.685701 (E_RNA) where: Base-Base interactions energy: -387.346 where: short stacking energy: -150.874 Base-Backbone interact. energy: -0.004 local terms energy: -144.005920 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -505.962507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.962507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.144331 (E_RNA) where: Base-Base interactions energy: -373.377 where: short stacking energy: -147.582 Base-Backbone interact. energy: 1.508 local terms energy: -135.275513 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -476.905188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.905188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.645617 (E_RNA) where: Base-Base interactions energy: -362.960 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.723 local terms energy: -115.962048 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -463.773887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.773887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.510305 (E_RNA) where: Base-Base interactions energy: -351.214 where: short stacking energy: -127.145 Base-Backbone interact. energy: -0.412 local terms energy: -113.883332 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 1.736 (S_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: 140 Temperature: 1.300000 Total energy: -470.296023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.296023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.413408 (E_RNA) where: Base-Base interactions energy: -338.422 where: short stacking energy: -127.766 Base-Backbone interact. energy: -0.339 local terms energy: -133.652987 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -355.191542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.191542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.558323 (E_RNA) where: Base-Base interactions energy: -251.406 where: short stacking energy: -83.091 Base-Backbone interact. energy: 0.178 local terms energy: -109.329412 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -584.908446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.908446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.265313 (E_RNA) where: Base-Base interactions energy: -418.573 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.001 local terms energy: -166.766157 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -573.525252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.525252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.884757 (E_RNA) where: Base-Base interactions energy: -418.383 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.007 local terms energy: -156.682101 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -521.305317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.305317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.841330 (E_RNA) where: Base-Base interactions energy: -382.551 where: short stacking energy: -141.481 Base-Backbone interact. energy: -1.046 local terms energy: -138.244290 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -38.249 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: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -554.474843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.474843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.818315 (E_RNA) where: Base-Base interactions energy: -397.542 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.288 local terms energy: -157.672758 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -506.347148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.347148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.598370 (E_RNA) where: Base-Base interactions energy: -369.265 where: short stacking energy: -139.707 Base-Backbone interact. energy: 0.355 local terms energy: -137.687767 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -479.606496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.606496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.076984 (E_RNA) where: Base-Base interactions energy: -360.477 where: short stacking energy: -128.831 Base-Backbone interact. energy: -0.908 local terms energy: -122.691889 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 4.470 (S_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: -492.833008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.833008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.608158 (E_RNA) where: Base-Base interactions energy: -374.955 where: short stacking energy: -140.242 Base-Backbone interact. energy: 6.464 local terms energy: -125.116730 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -502.734937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.734937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.555995 (E_RNA) where: Base-Base interactions energy: -366.680 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.744 local terms energy: -136.131896 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -451.760943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.760943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.232016 (E_RNA) where: Base-Base interactions energy: -333.293 where: short stacking energy: -115.253 Base-Backbone interact. energy: 0.507 local terms energy: -121.483088 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -336.343538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.343538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.647138 (E_RNA) where: Base-Base interactions energy: -255.683 where: short stacking energy: -90.179 Base-Backbone interact. energy: 3.873 local terms energy: -91.837139 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 7.304 (S_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: 142 Temperature: 0.900000 Total energy: -582.232543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.232543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.490196 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.045 local terms energy: -165.297104 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -52.392 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: 142 Temperature: 0.950000 Total energy: -570.891801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.891801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.183263 (E_RNA) where: Base-Base interactions energy: -411.724 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.001 local terms energy: -159.458493 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -48.964 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: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -554.176122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.176122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.344858 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.004 local terms energy: -156.894016 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -521.772094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.772094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.032854 (E_RNA) where: Base-Base interactions energy: -379.342 where: short stacking energy: -135.252 Base-Backbone interact. energy: 0.897 local terms energy: -143.587874 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -32.985 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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -497.194372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.194372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.180963 (E_RNA) where: Base-Base interactions energy: -380.241 where: short stacking energy: -137.198 Base-Backbone interact. energy: -0.596 local terms energy: -118.343821 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -502.202442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.202442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.741539 (E_RNA) where: Base-Base interactions energy: -370.490 where: short stacking energy: -137.062 Base-Backbone interact. energy: 0.315 local terms energy: -132.566884 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -37.030 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: 142 Temperature: 1.200000 Total energy: -483.886321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.886321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.484657 (E_RNA) where: Base-Base interactions energy: -362.887 where: short stacking energy: -142.866 Base-Backbone interact. energy: 2.243 local terms energy: -126.953739 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -479.674944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.674944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.477195 (E_RNA) where: Base-Base interactions energy: -353.877 where: short stacking energy: -129.195 Base-Backbone interact. energy: -0.625 local terms energy: -125.974974 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -451.878564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.878564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.960571 (E_RNA) where: Base-Base interactions energy: -321.093 where: short stacking energy: -120.379 Base-Backbone interact. energy: 4.468 local terms energy: -139.335482 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -32.516 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: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -350.898003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.898003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.336371 (E_RNA) where: Base-Base interactions energy: -257.687 where: short stacking energy: -92.111 Base-Backbone interact. energy: 4.525 local terms energy: -103.120698 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -586.437439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.437439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.723414 (E_RNA) where: Base-Base interactions energy: -418.661 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.001 local terms energy: -169.034534 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.286 (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: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -573.968610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.968610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.162117 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.005 local terms energy: -156.312532 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -558.567628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.567628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.907164 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.123 local terms energy: -154.359534 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -523.679982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.679982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.852604 (E_RNA) where: Base-Base interactions energy: -385.234 where: short stacking energy: -141.055 Base-Backbone interact. energy: 2.723 local terms energy: -142.499715 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -503.385934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.385934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.749472 (E_RNA) where: Base-Base interactions energy: -371.544 where: short stacking energy: -136.907 Base-Backbone interact. energy: -0.110 local terms energy: -136.095206 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 4.364 (S_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: -481.650119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.650119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.572467 (E_RNA) where: Base-Base interactions energy: -356.078 where: short stacking energy: -134.312 Base-Backbone interact. energy: -0.146 local terms energy: -126.348404 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -33.308 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: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -475.117197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.117197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.274830 (E_RNA) where: Base-Base interactions energy: -352.679 where: short stacking energy: -132.300 Base-Backbone interact. energy: -0.039 local terms energy: -126.716267 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 4.158 (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: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -482.630190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.630190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.053697 (E_RNA) where: Base-Base interactions energy: -356.316 where: short stacking energy: -137.762 Base-Backbone interact. energy: -0.228 local terms energy: -126.510114 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -38.592 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: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -463.482344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.482344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.271853 (E_RNA) where: Base-Base interactions energy: -354.114 where: short stacking energy: -130.092 Base-Backbone interact. energy: 0.932 local terms energy: -116.090377 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -35.575 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: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -357.409595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.409595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.429168 (E_RNA) where: Base-Base interactions energy: -250.690 where: short stacking energy: -86.916 Base-Backbone interact. energy: -0.044 local terms energy: -114.996461 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 8.020 (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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -580.931559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.931559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.181903 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.007 local terms energy: -162.214066 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -50.425 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: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -568.304609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.304609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.365040 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.202 local terms energy: -150.862651 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -559.275608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.275608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.641398 (E_RNA) where: Base-Base interactions energy: -401.696 where: short stacking energy: -155.479 Base-Backbone interact. energy: -0.082 local terms energy: -158.018120 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -532.819996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.819996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.240615 (E_RNA) where: Base-Base interactions energy: -385.989 where: short stacking energy: -152.060 Base-Backbone interact. energy: -1.785 local terms energy: -146.280846 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -502.084419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.084419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.158448 (E_RNA) where: Base-Base interactions energy: -356.753 where: short stacking energy: -134.260 Base-Backbone interact. energy: 0.315 local terms energy: -151.720629 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -477.842107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.842107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.775002 (E_RNA) where: Base-Base interactions energy: -356.160 where: short stacking energy: -134.782 Base-Backbone interact. energy: -0.857 local terms energy: -121.757980 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -495.252716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.252716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.785590 (E_RNA) where: Base-Base interactions energy: -368.131 where: short stacking energy: -136.901 Base-Backbone interact. energy: -0.957 local terms energy: -126.697273 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -36.448 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: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -480.892788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.892788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.026903 (E_RNA) where: Base-Base interactions energy: -351.567 where: short stacking energy: -136.335 Base-Backbone interact. energy: 0.476 local terms energy: -135.250974 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -458.755440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.755440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.256918 (E_RNA) where: Base-Base interactions energy: -342.902 where: short stacking energy: -131.539 Base-Backbone interact. energy: -0.138 local terms energy: -120.217059 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -33.774 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: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -370.866161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.866161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.073803 (E_RNA) where: Base-Base interactions energy: -279.012 where: short stacking energy: -99.600 Base-Backbone interact. energy: -0.164 local terms energy: -100.737647 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.840 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -582.134936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.134936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.301059 (E_RNA) where: Base-Base interactions energy: -415.878 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.007 local terms energy: -166.465918 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.166 (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: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -574.145071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.145071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.190664 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.045 local terms energy: -156.923052 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -48.515 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -560.542724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.542724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.688149 (E_RNA) where: Base-Base interactions energy: -409.563 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.010 local terms energy: -151.847723 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -514.689346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.689346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.175359 (E_RNA) where: Base-Base interactions energy: -370.832 where: short stacking energy: -136.771 Base-Backbone interact. energy: -1.031 local terms energy: -144.311894 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -36.969 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: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -536.238569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.238569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.650774 (E_RNA) where: Base-Base interactions energy: -385.939 where: short stacking energy: -150.207 Base-Backbone interact. energy: 2.121 local terms energy: -154.251520 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -498.050471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.050471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.239594 (E_RNA) where: Base-Base interactions energy: -369.569 where: short stacking energy: -136.668 Base-Backbone interact. energy: -1.055 local terms energy: -127.615234 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -490.495751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.495751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.397420 (E_RNA) where: Base-Base interactions energy: -360.536 where: short stacking energy: -141.414 Base-Backbone interact. energy: 0.238 local terms energy: -131.099328 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -34.964 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: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -460.064837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.064837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.748393 (E_RNA) where: Base-Base interactions energy: -338.816 where: short stacking energy: -118.261 Base-Backbone interact. energy: 2.124 local terms energy: -124.056505 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -32.165 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: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -469.668596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.668596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.459468 (E_RNA) where: Base-Base interactions energy: -349.805 where: short stacking energy: -133.038 Base-Backbone interact. energy: -0.041 local terms energy: -120.613005 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -340.107244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.107244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.868919 (E_RNA) where: Base-Base interactions energy: -262.705 where: short stacking energy: -96.444 Base-Backbone interact. energy: -0.133 local terms energy: -86.351688 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -588.904805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.904805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.930370 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.054 local terms energy: -165.367636 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -568.296080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.296080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.693705 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.205 local terms energy: -152.895569 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -48.971 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: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -556.292534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.292534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.502646 (E_RNA) where: Base-Base interactions energy: -409.433 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.003 local terms energy: -148.125698 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -510.739174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.739174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.612177 (E_RNA) where: Base-Base interactions energy: -380.078 where: short stacking energy: -145.657 Base-Backbone interact. energy: 0.448 local terms energy: -132.982522 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -40.522 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: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -515.090180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.090180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.626744 (E_RNA) where: Base-Base interactions energy: -379.766 where: short stacking energy: -143.431 Base-Backbone interact. energy: -1.566 local terms energy: -134.310068 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -488.527878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.527878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.122914 (E_RNA) where: Base-Base interactions energy: -357.156 where: short stacking energy: -135.514 Base-Backbone interact. energy: -0.495 local terms energy: -131.471334 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -473.102291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.102291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.641569 (E_RNA) where: Base-Base interactions energy: -343.979 where: short stacking energy: -125.112 Base-Backbone interact. energy: 0.077 local terms energy: -132.885393 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -488.835334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.835334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.329249 (E_RNA) where: Base-Base interactions energy: -360.434 where: short stacking energy: -129.597 Base-Backbone interact. energy: 0.017 local terms energy: -128.911904 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -452.102167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.102167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.522617 (E_RNA) where: Base-Base interactions energy: -340.533 where: short stacking energy: -117.239 Base-Backbone interact. energy: 1.390 local terms energy: -118.380182 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -346.274285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.274285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.683858 (E_RNA) where: Base-Base interactions energy: -247.808 where: short stacking energy: -99.895 Base-Backbone interact. energy: 0.135 local terms energy: -103.011601 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -580.758846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.758846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.082539 (E_RNA) where: Base-Base interactions energy: -419.147 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.006 local terms energy: -162.073987 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.324 (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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -568.536188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.536188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.709514 (E_RNA) where: Base-Base interactions energy: -407.964 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.000 local terms energy: -160.745793 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.475 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: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -554.892324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.892324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.480024 (E_RNA) where: Base-Base interactions energy: -401.677 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.050 local terms energy: -154.726167 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -505.423169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.423169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.789844 (E_RNA) where: Base-Base interactions energy: -374.082 where: short stacking energy: -134.236 Base-Backbone interact. energy: 1.180 local terms energy: -134.887415 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -34.581 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: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -509.279850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.279850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.776712 (E_RNA) where: Base-Base interactions energy: -369.981 where: short stacking energy: -139.724 Base-Backbone interact. energy: -0.079 local terms energy: -139.716750 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -39.482 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: 147 Temperature: 1.150000 Total energy: -501.216771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.216771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.756960 (E_RNA) where: Base-Base interactions energy: -366.770 where: short stacking energy: -132.049 Base-Backbone interact. energy: 0.046 local terms energy: -138.515783 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -504.057876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.057876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.047378 (E_RNA) where: Base-Base interactions energy: -361.690 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.242 local terms energy: -143.115453 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -33.318 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: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -470.659495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.659495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.028211 (E_RNA) where: Base-Base interactions energy: -343.350 where: short stacking energy: -122.417 Base-Backbone interact. energy: 3.731 local terms energy: -132.409546 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -35.045 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -465.560523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.560523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.080983 (E_RNA) where: Base-Base interactions energy: -347.217 where: short stacking energy: -125.207 Base-Backbone interact. energy: 0.469 local terms energy: -119.332661 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -335.695027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.695027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.042879 (E_RNA) where: Base-Base interactions energy: -249.664 where: short stacking energy: -78.604 Base-Backbone interact. energy: -0.596 local terms energy: -92.782467 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. 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: -577.903334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.903334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.266023 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.001 local terms energy: -163.122178 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -568.518214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.518214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.779123 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.177 local terms energy: -162.007398 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -561.212340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.212340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.392652 (E_RNA) where: Base-Base interactions energy: -408.366 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.085 local terms energy: -158.017680 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -497.550372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.550372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.814516 (E_RNA) where: Base-Base interactions energy: -367.169 where: short stacking energy: -129.387 Base-Backbone interact. energy: 3.035 local terms energy: -134.680442 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -36.610 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: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -519.048913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.048913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.776104 (E_RNA) where: Base-Base interactions energy: -368.186 where: short stacking energy: -137.913 Base-Backbone interact. energy: -0.534 local terms energy: -152.056356 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -501.383736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.383736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.976356 (E_RNA) where: Base-Base interactions energy: -356.540 where: short stacking energy: -132.798 Base-Backbone interact. energy: 0.335 local terms energy: -146.827023 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 1.593 (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: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -477.909279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.909279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.360241 (E_RNA) where: Base-Base interactions energy: -352.508 where: short stacking energy: -133.588 Base-Backbone interact. energy: -0.530 local terms energy: -126.322360 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -31.532 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: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -483.430178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.430178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.277013 (E_RNA) where: Base-Base interactions energy: -346.962 where: short stacking energy: -130.445 Base-Backbone interact. energy: -0.240 local terms energy: -137.075181 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -37.600 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -452.414431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.414431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.643218 (E_RNA) where: Base-Base interactions energy: -346.846 where: short stacking energy: -130.186 Base-Backbone interact. energy: 7.232 local terms energy: -117.029355 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -351.585672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.585672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.301366 (E_RNA) where: Base-Base interactions energy: -249.947 where: short stacking energy: -101.165 Base-Backbone interact. energy: 1.747 local terms energy: -115.101693 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 11.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -591.516463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.516463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.611835 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.042 local terms energy: -161.811310 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -571.872819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.872819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.925065 (E_RNA) where: Base-Base interactions energy: -416.788 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.240 local terms energy: -154.897427 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -48.561 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: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -564.680283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.680283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.103240 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.085 local terms energy: -157.264124 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -48.331 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: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -513.287819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.287819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.674204 (E_RNA) where: Base-Base interactions energy: -373.394 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.616 local terms energy: -140.664794 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -534.029259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.029259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.219414 (E_RNA) where: Base-Base interactions energy: -391.872 where: short stacking energy: -149.313 Base-Backbone interact. energy: 0.094 local terms energy: -142.442024 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -504.720222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.720222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.165402 (E_RNA) where: Base-Base interactions energy: -370.308 where: short stacking energy: -149.202 Base-Backbone interact. energy: 1.423 local terms energy: -138.281163 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -463.290914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.290914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.603916 (E_RNA) where: Base-Base interactions energy: -347.254 where: short stacking energy: -130.974 Base-Backbone interact. energy: 1.075 local terms energy: -121.169259 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -476.864860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.864860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.054494 (E_RNA) where: Base-Base interactions energy: -365.571 where: short stacking energy: -134.051 Base-Backbone interact. energy: 0.365 local terms energy: -113.849115 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -34.367 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: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -476.742849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.742849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.631563 (E_RNA) where: Base-Base interactions energy: -353.703 where: short stacking energy: -139.005 Base-Backbone interact. energy: -0.737 local terms energy: -126.191529 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -346.342698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.342698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.292244 (E_RNA) where: Base-Base interactions energy: -253.311 where: short stacking energy: -97.799 Base-Backbone interact. energy: -0.273 local terms energy: -98.708497 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -23.551 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: 150 Temperature: 0.900000 Total energy: -584.060008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.060008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.126726 (E_RNA) where: Base-Base interactions energy: -415.857 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.000 local terms energy: -168.269427 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -566.125219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.125219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.462494 (E_RNA) where: Base-Base interactions energy: -405.334 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.738 local terms energy: -160.391149 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -562.255373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.255373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.519985 (E_RNA) where: Base-Base interactions energy: -402.826 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.001 local terms energy: -160.381712 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -508.339130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.339130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.771376 (E_RNA) where: Base-Base interactions energy: -367.753 where: short stacking energy: -139.853 Base-Backbone interact. energy: 1.301 local terms energy: -146.319777 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 4.432 (S_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: 150 Temperature: 1.100000 Total energy: -502.387314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.387314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.915782 (E_RNA) where: Base-Base interactions energy: -362.179 where: short stacking energy: -140.990 Base-Backbone interact. energy: -0.227 local terms energy: -141.509346 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -39.114 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: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -509.576361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.576361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.066261 (E_RNA) where: Base-Base interactions energy: -365.156 where: short stacking energy: -138.645 Base-Backbone interact. energy: -0.954 local terms energy: -145.032390 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 1.490 (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: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -493.492428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.492428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.646206 (E_RNA) where: Base-Base interactions energy: -360.120 where: short stacking energy: -144.588 Base-Backbone interact. energy: -0.614 local terms energy: -136.912638 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -35.673 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: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -471.623016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.623016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.965436 (E_RNA) where: Base-Base interactions energy: -345.419 where: short stacking energy: -122.904 Base-Backbone interact. energy: 0.779 local terms energy: -130.374517 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -447.842709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.842709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.560382 (E_RNA) where: Base-Base interactions energy: -329.344 where: short stacking energy: -115.562 Base-Backbone interact. energy: -0.929 local terms energy: -119.287713 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -350.074564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.074564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.000502 (E_RNA) where: Base-Base interactions energy: -268.569 where: short stacking energy: -90.455 Base-Backbone interact. energy: 0.273 local terms energy: -87.704692 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -586.986564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.986564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.277482 (E_RNA) where: Base-Base interactions energy: -413.603 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.001 local terms energy: -173.673436 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.451 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: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -572.831747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.831747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.219767 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.009 local terms energy: -165.678092 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -562.991327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.991327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.076869 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.003 local terms energy: -165.635294 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -518.745171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.745171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.703967 (E_RNA) where: Base-Base interactions energy: -381.365 where: short stacking energy: -146.058 Base-Backbone interact. energy: -0.360 local terms energy: -140.979499 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 3.959 (S_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: 151 Temperature: 1.100000 Total energy: -504.164844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.164844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.664079 (E_RNA) where: Base-Base interactions energy: -358.568 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.484 local terms energy: -147.612165 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 2.499 (S_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: 151 Temperature: 1.150000 Total energy: -512.945402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.945402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.812480 (E_RNA) where: Base-Base interactions energy: -371.976 where: short stacking energy: -142.381 Base-Backbone interact. energy: 0.281 local terms energy: -142.118130 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -482.398855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.398855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.904946 (E_RNA) where: Base-Base interactions energy: -352.028 where: short stacking energy: -127.899 Base-Backbone interact. energy: 1.025 local terms energy: -132.901533 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -466.347150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.347150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.511861 (E_RNA) where: Base-Base interactions energy: -350.754 where: short stacking energy: -129.504 Base-Backbone interact. energy: -2.564 local terms energy: -114.194032 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -459.151524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.151524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.415051 (E_RNA) where: Base-Base interactions energy: -335.599 where: short stacking energy: -112.902 Base-Backbone interact. energy: 1.206 local terms energy: -127.721945 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 2.264 (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: 151 Temperature: 1.350000 Total energy: -326.525113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.525113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.145724 (E_RNA) where: Base-Base interactions energy: -229.658 where: short stacking energy: -80.002 Base-Backbone interact. energy: -0.322 local terms energy: -107.164983 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 10.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -567.911714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.911714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.185264 (E_RNA) where: Base-Base interactions energy: -416.363 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.008 local terms energy: -153.423941 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -570.474789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.474789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.734498 (E_RNA) where: Base-Base interactions energy: -410.291 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.280 local terms energy: -160.163650 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -48.456 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: 152 Temperature: 1.000000 Total energy: -567.622174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.622174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.877679 (E_RNA) where: Base-Base interactions energy: -414.288 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.000 local terms energy: -153.589113 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -517.895422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.895422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.131663 (E_RNA) where: Base-Base interactions energy: -374.326 where: short stacking energy: -150.440 Base-Backbone interact. energy: 0.119 local terms energy: -145.924319 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -499.741576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.741576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.432792 (E_RNA) where: Base-Base interactions energy: -357.053 where: short stacking energy: -131.113 Base-Backbone interact. energy: -0.501 local terms energy: -142.879217 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -481.528558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.528558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.957509 (E_RNA) where: Base-Base interactions energy: -364.532 where: short stacking energy: -133.884 Base-Backbone interact. energy: -0.664 local terms energy: -121.761874 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -506.714565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.714565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.282958 (E_RNA) where: Base-Base interactions energy: -368.463 where: short stacking energy: -134.924 Base-Backbone interact. energy: -0.202 local terms energy: -138.697856 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -473.818102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.818102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.694142 (E_RNA) where: Base-Base interactions energy: -349.041 where: short stacking energy: -131.752 Base-Backbone interact. energy: 2.700 local terms energy: -129.352429 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 1.876 (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: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -461.952063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.952063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.030804 (E_RNA) where: Base-Base interactions energy: -339.097 where: short stacking energy: -125.135 Base-Backbone interact. energy: 1.154 local terms energy: -126.456768 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -335.334776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.334776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.748262 (E_RNA) where: Base-Base interactions energy: -232.256 where: short stacking energy: -86.816 Base-Backbone interact. energy: 1.452 local terms energy: -116.944073 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 12.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -575.142817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.278275 (E_RNA) where: Base-Base interactions energy: -430.277 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.003 local terms energy: -145.004499 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -578.944832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.944832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.212260 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.240 local terms energy: -166.893168 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -47.304 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: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -558.386489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.386489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.576733 (E_RNA) where: Base-Base interactions energy: -403.679 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.008 local terms energy: -154.890229 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -513.352514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.352514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.504437 (E_RNA) where: Base-Base interactions energy: -378.069 where: short stacking energy: -139.964 Base-Backbone interact. energy: -1.288 local terms energy: -135.146743 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -502.297927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.297927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.169349 (E_RNA) where: Base-Base interactions energy: -366.657 where: short stacking energy: -128.525 Base-Backbone interact. energy: -0.312 local terms energy: -136.200610 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -507.106153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.106153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.861665 (E_RNA) where: Base-Base interactions energy: -366.333 where: short stacking energy: -145.697 Base-Backbone interact. energy: -2.118 local terms energy: -140.410256 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -37.350 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: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -487.305145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.305145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.441528 (E_RNA) where: Base-Base interactions energy: -347.570 where: short stacking energy: -130.239 Base-Backbone interact. energy: -0.429 local terms energy: -141.442433 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -36.923 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: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -473.428934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.428934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.752916 (E_RNA) where: Base-Base interactions energy: -346.007 where: short stacking energy: -134.410 Base-Backbone interact. energy: -0.782 local terms energy: -127.964066 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -36.865 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: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -433.449658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.449658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.338679 (E_RNA) where: Base-Base interactions energy: -320.467 where: short stacking energy: -126.201 Base-Backbone interact. energy: -0.854 local terms energy: -116.018032 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -325.763805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.763805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.460286 (E_RNA) where: Base-Base interactions energy: -232.846 where: short stacking energy: -84.304 Base-Backbone interact. energy: -0.332 local terms energy: -102.282012 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: 9.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -571.922214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.922214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.295530 (E_RNA) where: Base-Base interactions energy: -409.690 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.000 local terms energy: -162.618363 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -573.779268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.779268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.137718 (E_RNA) where: Base-Base interactions energy: -411.126 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.006 local terms energy: -163.005390 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -564.828867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.828867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.200665 (E_RNA) where: Base-Base interactions energy: -411.538 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.004 local terms energy: -153.658654 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -47.027 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: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -524.941600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.941600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.248547 (E_RNA) where: Base-Base interactions energy: -380.928 where: short stacking energy: -141.421 Base-Backbone interact. energy: 1.381 local terms energy: -145.702174 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -513.732364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.732364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.382810 (E_RNA) where: Base-Base interactions energy: -379.978 where: short stacking energy: -146.582 Base-Backbone interact. energy: -0.336 local terms energy: -134.285769 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -503.316276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.316276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.926247 (E_RNA) where: Base-Base interactions energy: -362.422 where: short stacking energy: -136.009 Base-Backbone interact. energy: -0.867 local terms energy: -141.636676 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -462.410850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.410850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.861149 (E_RNA) where: Base-Base interactions energy: -335.015 where: short stacking energy: -125.681 Base-Backbone interact. energy: -1.623 local terms energy: -128.223365 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -33.047 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: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -458.004403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.004403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.820596 (E_RNA) where: Base-Base interactions energy: -331.232 where: short stacking energy: -126.619 Base-Backbone interact. energy: -0.111 local terms energy: -127.716526 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -459.030542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.030542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.059094 (E_RNA) where: Base-Base interactions energy: -323.019 where: short stacking energy: -126.048 Base-Backbone interact. energy: -0.460 local terms energy: -138.580030 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 3.029 (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: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -329.413161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.413161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.949060 (E_RNA) where: Base-Base interactions energy: -248.633 where: short stacking energy: -95.093 Base-Backbone interact. energy: 0.496 local terms energy: -96.812117 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 15.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -583.891647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.891647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.939212 (E_RNA) where: Base-Base interactions energy: -414.180 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.002 local terms energy: -170.181685 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -576.027527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.027527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.359196 (E_RNA) where: Base-Base interactions energy: -411.416 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.068 local terms energy: -164.875106 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -46.254 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: 155 Temperature: 1.000000 Total energy: -562.676133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.676133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.931172 (E_RNA) where: Base-Base interactions energy: -398.332 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.002 local terms energy: -164.597265 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -49.103 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: 155 Temperature: 1.050000 Total energy: -528.434395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.434395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.029592 (E_RNA) where: Base-Base interactions energy: -385.763 where: short stacking energy: -149.315 Base-Backbone interact. energy: -0.469 local terms energy: -142.798340 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -36.704 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: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -532.443710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.443710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.089002 (E_RNA) where: Base-Base interactions energy: -393.671 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.964 local terms energy: -138.453965 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -37.006 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: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -492.799864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.799864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.446136 (E_RNA) where: Base-Base interactions energy: -355.425 where: short stacking energy: -128.705 Base-Backbone interact. energy: -0.696 local terms energy: -137.325761 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -494.190340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.190340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.124060 (E_RNA) where: Base-Base interactions energy: -353.596 where: short stacking energy: -130.996 Base-Backbone interact. energy: -0.181 local terms energy: -143.347040 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 2.934 (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: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -457.416175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.416175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.001207 (E_RNA) where: Base-Base interactions energy: -342.317 where: short stacking energy: -126.384 Base-Backbone interact. energy: 1.518 local terms energy: -122.202540 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -444.818333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.818333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.801431 (E_RNA) where: Base-Base interactions energy: -329.246 where: short stacking energy: -120.369 Base-Backbone interact. energy: 3.873 local terms energy: -121.427520 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -408.868031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.868031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.511394 (E_RNA) where: Base-Base interactions energy: -293.702 where: short stacking energy: -108.184 Base-Backbone interact. energy: -0.039 local terms energy: -121.058179 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -588.355294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.355294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.431890 (E_RNA) where: Base-Base interactions energy: -423.560 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.238 local terms energy: -164.633426 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -50.314 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: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -568.714800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.810200 (E_RNA) where: Base-Base interactions energy: -411.363 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.005 local terms energy: -157.633973 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -564.200418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.200418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.424456 (E_RNA) where: Base-Base interactions energy: -405.106 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.042 local terms energy: -159.629651 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -525.159696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.159696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.870989 (E_RNA) where: Base-Base interactions energy: -379.279 where: short stacking energy: -141.951 Base-Backbone interact. energy: -1.514 local terms energy: -145.077862 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -519.813749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.813749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.098800 (E_RNA) where: Base-Base interactions energy: -375.283 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.490 local terms energy: -146.719399 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -493.777671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.777671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.434293 (E_RNA) where: Base-Base interactions energy: -366.383 where: short stacking energy: -135.615 Base-Backbone interact. energy: 4.133 local terms energy: -134.184038 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -458.636906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.636906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.611052 (E_RNA) where: Base-Base interactions energy: -338.613 where: short stacking energy: -118.530 Base-Backbone interact. energy: -0.051 local terms energy: -124.947241 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 4.974 (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: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -459.009319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.009319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.466701 (E_RNA) where: Base-Base interactions energy: -332.447 where: short stacking energy: -129.335 Base-Backbone interact. energy: -0.039 local terms energy: -127.979893 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -452.762376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.762376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.510638 (E_RNA) where: Base-Base interactions energy: -336.204 where: short stacking energy: -129.677 Base-Backbone interact. energy: 3.090 local terms energy: -121.396138 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -436.631894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.631894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.476899 (E_RNA) where: Base-Base interactions energy: -324.856 where: short stacking energy: -120.713 Base-Backbone interact. energy: -0.628 local terms energy: -112.993021 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -29.240 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -579.072153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.072153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.282502 (E_RNA) where: Base-Base interactions energy: -415.496 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.582 local terms energy: -163.204493 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -569.101168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.101168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.297795 (E_RNA) where: Base-Base interactions energy: -412.236 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.710 local terms energy: -156.351795 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -565.183405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.183405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.248567 (E_RNA) where: Base-Base interactions energy: -401.932 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.006 local terms energy: -163.309835 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -518.258802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.258802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.373847 (E_RNA) where: Base-Base interactions energy: -375.106 where: short stacking energy: -137.182 Base-Backbone interact. energy: -0.982 local terms energy: -142.382054 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.115 (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: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -512.911513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.911513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.157622 (E_RNA) where: Base-Base interactions energy: -372.752 where: short stacking energy: -142.349 Base-Backbone interact. energy: -0.382 local terms energy: -142.023148 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -480.589592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.589592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.105936 (E_RNA) where: Base-Base interactions energy: -354.336 where: short stacking energy: -132.558 Base-Backbone interact. energy: -1.216 local terms energy: -126.553822 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -493.863909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.863909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.109631 (E_RNA) where: Base-Base interactions energy: -363.469 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.114 local terms energy: -131.526295 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -39.125 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: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -440.939612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.939612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.176976 (E_RNA) where: Base-Base interactions energy: -318.480 where: short stacking energy: -112.483 Base-Backbone interact. energy: -0.366 local terms energy: -124.331022 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -30.342 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: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -437.940435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.940435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.734403 (E_RNA) where: Base-Base interactions energy: -323.798 where: short stacking energy: -118.162 Base-Backbone interact. energy: 4.122 local terms energy: -123.058242 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -28.773 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: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -417.952502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.952502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.817866 (E_RNA) where: Base-Base interactions energy: -310.369 where: short stacking energy: -103.132 Base-Backbone interact. energy: 0.650 local terms energy: -112.098428 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -579.003296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.003296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.093711 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.001 local terms energy: -168.363324 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -47.746 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: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -562.398118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.679501 (E_RNA) where: Base-Base interactions energy: -403.345 where: short stacking energy: -163.612 Base-Backbone interact. energy: -0.001 local terms energy: -159.333295 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -561.030748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.030748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.078148 (E_RNA) where: Base-Base interactions energy: -411.476 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.294 local terms energy: -149.308109 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -526.804973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.804973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.134471 (E_RNA) where: Base-Base interactions energy: -387.537 where: short stacking energy: -146.179 Base-Backbone interact. energy: -0.844 local terms energy: -138.753552 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -506.174075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.174075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.019076 (E_RNA) where: Base-Base interactions energy: -366.211 where: short stacking energy: -136.950 Base-Backbone interact. energy: -0.450 local terms energy: -140.358575 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -38.123 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: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -487.141568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.141568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.160235 (E_RNA) where: Base-Base interactions energy: -378.032 where: short stacking energy: -136.262 Base-Backbone interact. energy: 0.539 local terms energy: -111.667257 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -476.292482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.292482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.211872 (E_RNA) where: Base-Base interactions energy: -360.553 where: short stacking energy: -137.867 Base-Backbone interact. energy: 3.056 local terms energy: -121.714798 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -504.055998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.055998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.071674 (E_RNA) where: Base-Base interactions energy: -371.518 where: short stacking energy: -143.642 Base-Backbone interact. energy: -0.199 local terms energy: -133.354685 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -423.239491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.239491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.086866 (E_RNA) where: Base-Base interactions energy: -302.819 where: short stacking energy: -103.426 Base-Backbone interact. energy: -1.400 local terms energy: -122.867595 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 3.847 (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: 158 Temperature: 1.350000 Total energy: -438.949971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.949971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.353580 (E_RNA) where: Base-Base interactions energy: -320.589 where: short stacking energy: -112.116 Base-Backbone interact. energy: -0.870 local terms energy: -120.895339 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -30.498 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: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -576.372325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.372325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.435485 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -163.285 Base-Backbone interact. energy: 0.334 local terms energy: -166.693415 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -565.137880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.137880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.427607 (E_RNA) where: Base-Base interactions energy: -404.908 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.002 local terms energy: -160.517073 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -573.073902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.073902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.238071 (E_RNA) where: Base-Base interactions energy: -412.605 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.046 local terms energy: -160.586241 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -49.507 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: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -524.167827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.167827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.588838 (E_RNA) where: Base-Base interactions energy: -386.228 where: short stacking energy: -145.003 Base-Backbone interact. energy: 5.271 local terms energy: -143.632271 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -521.145654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.145654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.311126 (E_RNA) where: Base-Base interactions energy: -385.365 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.043 local terms energy: -135.982054 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -517.724602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.724602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.566638 (E_RNA) where: Base-Base interactions energy: -383.477 where: short stacking energy: -149.305 Base-Backbone interact. energy: 0.908 local terms energy: -136.997408 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -491.602054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.602054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.911500 (E_RNA) where: Base-Base interactions energy: -365.734 where: short stacking energy: -132.883 Base-Backbone interact. energy: -0.329 local terms energy: -125.848646 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -35.959 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: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -450.008426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.008426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.691648 (E_RNA) where: Base-Base interactions energy: -339.953 where: short stacking energy: -120.012 Base-Backbone interact. energy: 0.105 local terms energy: -114.493966 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -465.984870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.984870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.049125 (E_RNA) where: Base-Base interactions energy: -339.705 where: short stacking energy: -124.123 Base-Backbone interact. energy: 0.866 local terms energy: -128.210103 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -35.608 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: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -465.842879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.842879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.002541 (E_RNA) where: Base-Base interactions energy: -346.986 where: short stacking energy: -120.735 Base-Backbone interact. energy: -0.390 local terms energy: -121.626997 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -30.849 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: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -578.467958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.467958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.720895 (E_RNA) where: Base-Base interactions energy: -412.531 where: short stacking energy: -169.082 Base-Backbone interact. energy: 2.685 local terms energy: -168.874248 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -49.937 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: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -576.064632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.064632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.244451 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.124 local terms energy: -155.720900 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -555.121482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.121482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.511714 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.241 local terms energy: -153.912647 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -47.927 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: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -523.676906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.676906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.164387 (E_RNA) where: Base-Base interactions energy: -371.805 where: short stacking energy: -141.256 Base-Backbone interact. energy: 0.835 local terms energy: -153.194348 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -41.212 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: 160 Temperature: 1.100000 Total energy: -519.644525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.644525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.089295 (E_RNA) where: Base-Base interactions energy: -386.329 where: short stacking energy: -152.650 Base-Backbone interact. energy: 0.583 local terms energy: -134.342819 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -36.874 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: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -497.800874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.800874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.845001 (E_RNA) where: Base-Base interactions energy: -358.594 where: short stacking energy: -130.479 Base-Backbone interact. energy: 3.049 local terms energy: -144.300138 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -473.813193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.813193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.596137 (E_RNA) where: Base-Base interactions energy: -355.630 where: short stacking energy: -127.109 Base-Backbone interact. energy: -0.249 local terms energy: -118.717361 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -451.453272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.453272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.380860 (E_RNA) where: Base-Base interactions energy: -334.498 where: short stacking energy: -124.208 Base-Backbone interact. energy: -0.129 local terms energy: -120.898575 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -467.115484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.115484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.736608 (E_RNA) where: Base-Base interactions energy: -355.914 where: short stacking energy: -125.161 Base-Backbone interact. energy: 2.102 local terms energy: -113.925091 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -434.014498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.014498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.946684 (E_RNA) where: Base-Base interactions energy: -325.098 where: short stacking energy: -118.429 Base-Backbone interact. energy: 3.726 local terms energy: -117.574544 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -584.797536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.797536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.091565 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.003 local terms energy: -158.718461 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -565.215739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.215739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.646234 (E_RNA) where: Base-Base interactions energy: -419.832 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.004 local terms energy: -145.810218 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -49.695 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: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -553.043310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.043310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.653242 (E_RNA) where: Base-Base interactions energy: -396.651 where: short stacking energy: -150.069 Base-Backbone interact. energy: -0.002 local terms energy: -156.999899 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -527.380022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.380022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.879608 (E_RNA) where: Base-Base interactions energy: -383.928 where: short stacking energy: -147.079 Base-Backbone interact. energy: 3.008 local terms energy: -146.958912 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -40.338 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: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -519.020878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.020878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.795348 (E_RNA) where: Base-Base interactions energy: -383.269 where: short stacking energy: -149.555 Base-Backbone interact. energy: -0.684 local terms energy: -135.842536 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -503.688164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.688164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.226470 (E_RNA) where: Base-Base interactions energy: -373.708 where: short stacking energy: -134.319 Base-Backbone interact. energy: -0.336 local terms energy: -130.182608 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -36.858 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: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -498.197106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.197106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.992291 (E_RNA) where: Base-Base interactions energy: -363.651 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.125 local terms energy: -135.216093 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -446.532107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.532107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.272415 (E_RNA) where: Base-Base interactions energy: -342.293 where: short stacking energy: -130.440 Base-Backbone interact. energy: 0.572 local terms energy: -111.551012 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -470.364090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.364090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.855484 (E_RNA) where: Base-Base interactions energy: -351.324 where: short stacking energy: -133.183 Base-Backbone interact. energy: -1.049 local terms energy: -120.482535 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -33.525 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: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -430.890430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.890430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.654756 (E_RNA) where: Base-Base interactions energy: -301.797 where: short stacking energy: -120.177 Base-Backbone interact. energy: -1.334 local terms energy: -132.524014 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 4.764 (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: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -578.171161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.171161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.559943 (E_RNA) where: Base-Base interactions energy: -417.113 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.006 local terms energy: -161.440839 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -580.716758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.716758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.803258 (E_RNA) where: Base-Base interactions energy: -416.468 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.082 local terms energy: -164.253891 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -551.482851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.482851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.870218 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.097 local terms energy: -147.675835 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -529.623266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.623266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.138128 (E_RNA) where: Base-Base interactions energy: -397.029 where: short stacking energy: -148.670 Base-Backbone interact. energy: 2.461 local terms energy: -135.570476 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -38.029 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: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -505.004452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.004452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.102752 (E_RNA) where: Base-Base interactions energy: -379.790 where: short stacking energy: -144.625 Base-Backbone interact. energy: 0.205 local terms energy: -125.563013 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -494.574368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.574368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.495941 (E_RNA) where: Base-Base interactions energy: -360.689 where: short stacking energy: -128.955 Base-Backbone interact. energy: 2.990 local terms energy: -139.796711 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -34.783 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: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -493.874910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.874910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.559833 (E_RNA) where: Base-Base interactions energy: -363.687 where: short stacking energy: -139.053 Base-Backbone interact. energy: 2.463 local terms energy: -133.335787 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -35.761 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: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -459.998629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.998629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.282224 (E_RNA) where: Base-Base interactions energy: -341.672 where: short stacking energy: -123.839 Base-Backbone interact. energy: -0.267 local terms energy: -120.343732 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -32.049 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: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -460.653246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.653246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.367807 (E_RNA) where: Base-Base interactions energy: -331.380 where: short stacking energy: -124.043 Base-Backbone interact. energy: 1.550 local terms energy: -132.538257 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -453.322942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.322942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.094842 (E_RNA) where: Base-Base interactions energy: -335.188 where: short stacking energy: -119.332 Base-Backbone interact. energy: -1.039 local terms energy: -117.868269 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -574.680203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.680203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.787525 (E_RNA) where: Base-Base interactions energy: -412.906 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.257 local terms energy: -161.624766 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -50.095 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: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -559.599639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.599639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.654718 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.027 local terms energy: -149.499080 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -45.759 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: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -560.130363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.130363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.299251 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.210 local terms energy: -147.279248 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -513.549515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.549515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.236879 (E_RNA) where: Base-Base interactions energy: -372.099 where: short stacking energy: -143.722 Base-Backbone interact. energy: -1.197 local terms energy: -140.941227 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -522.168243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.168243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.545472 (E_RNA) where: Base-Base interactions energy: -383.203 where: short stacking energy: -143.536 Base-Backbone interact. energy: -0.146 local terms energy: -139.196828 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -489.980523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.980523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.588030 (E_RNA) where: Base-Base interactions energy: -352.486 where: short stacking energy: -131.642 Base-Backbone interact. energy: -0.423 local terms energy: -139.279517 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -495.971247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.971247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.682022 (E_RNA) where: Base-Base interactions energy: -364.487 where: short stacking energy: -131.728 Base-Backbone interact. energy: 1.701 local terms energy: -133.895807 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -474.633611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.633611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.857088 (E_RNA) where: Base-Base interactions energy: -348.891 where: short stacking energy: -132.440 Base-Backbone interact. energy: -0.953 local terms energy: -127.012537 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 2.223 (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: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -471.589052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.589052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.741315 (E_RNA) where: Base-Base interactions energy: -351.729 where: short stacking energy: -139.905 Base-Backbone interact. energy: -0.375 local terms energy: -121.636990 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -440.048600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.048600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.034767 (E_RNA) where: Base-Base interactions energy: -325.959 where: short stacking energy: -113.126 Base-Backbone interact. energy: 0.229 local terms energy: -117.304712 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -557.642581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.642581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.226663 (E_RNA) where: Base-Base interactions energy: -403.677 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.002 local terms energy: -154.547782 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -47.737 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: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -572.121244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.121244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.451572 (E_RNA) where: Base-Base interactions energy: -402.163 where: short stacking energy: -154.713 Base-Backbone interact. energy: -0.308 local terms energy: -169.980846 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -49.878 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: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -556.604414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.604414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.058166 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -153.271 Base-Backbone interact. energy: -1.925 local terms energy: -153.627190 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -531.424661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.424661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.957648 (E_RNA) where: Base-Base interactions energy: -388.849 where: short stacking energy: -149.549 Base-Backbone interact. energy: 0.789 local terms energy: -143.897940 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -483.524126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.524126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.564219 (E_RNA) where: Base-Base interactions energy: -353.229 where: short stacking energy: -134.235 Base-Backbone interact. energy: 3.595 local terms energy: -136.062159 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -502.525186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.525186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.930419 (E_RNA) where: Base-Base interactions energy: -369.176 where: short stacking energy: -132.409 Base-Backbone interact. energy: -0.292 local terms energy: -135.473072 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -487.591204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.591204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.294257 (E_RNA) where: Base-Base interactions energy: -357.230 where: short stacking energy: -138.609 Base-Backbone interact. energy: -0.782 local terms energy: -130.281534 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -473.723296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.723296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.610129 (E_RNA) where: Base-Base interactions energy: -338.858 where: short stacking energy: -128.031 Base-Backbone interact. energy: -0.177 local terms energy: -137.802710 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -437.193590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.193590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.874455 (E_RNA) where: Base-Base interactions energy: -317.550 where: short stacking energy: -111.509 Base-Backbone interact. energy: -1.378 local terms energy: -121.946556 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -28.718 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: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -456.089121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.089121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.142429 (E_RNA) where: Base-Base interactions energy: -364.238 where: short stacking energy: -133.819 Base-Backbone interact. energy: 2.575 local terms energy: -96.480316 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -576.643620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.643620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.170524 (E_RNA) where: Base-Base interactions energy: -413.158 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.003 local terms energy: -164.009758 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -48.157 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: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -578.545143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.545143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.670923 (E_RNA) where: Base-Base interactions energy: -415.535 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.157 local terms energy: -162.979478 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -558.149622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.149622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.528737 (E_RNA) where: Base-Base interactions energy: -404.415 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.157 local terms energy: -153.956626 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -46.351 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: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -530.148018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.148018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.754646 (E_RNA) where: Base-Base interactions energy: -383.385 where: short stacking energy: -144.434 Base-Backbone interact. energy: 1.999 local terms energy: -149.368671 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -492.845925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.845925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.066402 (E_RNA) where: Base-Base interactions energy: -366.383 where: short stacking energy: -142.007 Base-Backbone interact. energy: 0.455 local terms energy: -134.323699 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -510.519430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.519430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.289561 (E_RNA) where: Base-Base interactions energy: -374.342 where: short stacking energy: -138.558 Base-Backbone interact. energy: -0.984 local terms energy: -135.963475 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -497.514853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.514853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.962732 (E_RNA) where: Base-Base interactions energy: -372.562 where: short stacking energy: -138.730 Base-Backbone interact. energy: 0.322 local terms energy: -125.723282 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -461.084189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.084189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.306091 (E_RNA) where: Base-Base interactions energy: -338.594 where: short stacking energy: -130.548 Base-Backbone interact. energy: -0.093 local terms energy: -124.619065 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -451.880887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.880887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.494945 (E_RNA) where: Base-Base interactions energy: -333.977 where: short stacking energy: -126.619 Base-Backbone interact. energy: 6.551 local terms energy: -126.578992 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -458.078508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.078508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.288487 (E_RNA) where: Base-Base interactions energy: -336.377 where: short stacking energy: -131.270 Base-Backbone interact. energy: 0.775 local terms energy: -124.686310 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -578.014521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.014521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.166698 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.039 local terms energy: -160.403023 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -574.841011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.841011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.996236 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.000 local terms energy: -160.669498 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -565.272251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.272251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.440390 (E_RNA) where: Base-Base interactions energy: -406.423 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.003 local terms energy: -159.014532 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -523.722388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.722388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.870988 (E_RNA) where: Base-Base interactions energy: -390.082 where: short stacking energy: -149.738 Base-Backbone interact. energy: 1.625 local terms energy: -135.414079 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -504.256549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.256549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.746371 (E_RNA) where: Base-Base interactions energy: -379.430 where: short stacking energy: -140.507 Base-Backbone interact. energy: 1.322 local terms energy: -126.638410 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -36.056 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: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -487.860165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.860165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.263026 (E_RNA) where: Base-Base interactions energy: -353.196 where: short stacking energy: -134.206 Base-Backbone interact. energy: -0.198 local terms energy: -142.292390 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -490.548995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.548995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.718478 (E_RNA) where: Base-Base interactions energy: -367.924 where: short stacking energy: -141.623 Base-Backbone interact. energy: 0.907 local terms energy: -123.701031 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -447.684015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.684015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.770084 (E_RNA) where: Base-Base interactions energy: -315.869 where: short stacking energy: -114.478 Base-Backbone interact. energy: 5.536 local terms energy: -140.437759 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -456.462321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.462321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.358717 (E_RNA) where: Base-Base interactions energy: -341.782 where: short stacking energy: -125.942 Base-Backbone interact. energy: 0.798 local terms energy: -118.434656 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -460.045079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.045079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.336912 (E_RNA) where: Base-Base interactions energy: -334.428 where: short stacking energy: -117.359 Base-Backbone interact. energy: -1.947 local terms energy: -125.961176 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -571.015233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.015233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.097166 (E_RNA) where: Base-Base interactions energy: -413.271 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.002 local terms energy: -157.997788 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.082 (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: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -576.532399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.532399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.911132 (E_RNA) where: Base-Base interactions energy: -411.285 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.250 local terms energy: -165.721104 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -564.175353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.175353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.398868 (E_RNA) where: Base-Base interactions energy: -416.576 where: short stacking energy: -171.262 Base-Backbone interact. energy: -0.007 local terms energy: -147.816126 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -517.497361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.497361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.752452 (E_RNA) where: Base-Base interactions energy: -376.535 where: short stacking energy: -141.882 Base-Backbone interact. energy: -0.714 local terms energy: -141.503809 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 1.255 (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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -519.504092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.504092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.163437 (E_RNA) where: Base-Base interactions energy: -379.677 where: short stacking energy: -140.993 Base-Backbone interact. energy: 2.427 local terms energy: -142.913856 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -501.303758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.303758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.937755 (E_RNA) where: Base-Base interactions energy: -360.594 where: short stacking energy: -142.873 Base-Backbone interact. energy: 1.892 local terms energy: -144.234920 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -487.941051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.941051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.412109 (E_RNA) where: Base-Base interactions energy: -352.696 where: short stacking energy: -130.508 Base-Backbone interact. energy: 1.898 local terms energy: -138.614085 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -37.693 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: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -432.700464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.700464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.329612 (E_RNA) where: Base-Base interactions energy: -316.025 where: short stacking energy: -121.210 Base-Backbone interact. energy: 0.351 local terms energy: -119.656485 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 2.629 (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: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -447.695577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.695577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.792294 (E_RNA) where: Base-Base interactions energy: -328.145 where: short stacking energy: -126.559 Base-Backbone interact. energy: 0.084 local terms energy: -124.645104 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -480.704642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.704642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.953936 (E_RNA) where: Base-Base interactions energy: -362.702 where: short stacking energy: -132.553 Base-Backbone interact. energy: 1.020 local terms energy: -119.272213 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -31.494 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: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -579.101688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.101688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.321306 (E_RNA) where: Base-Base interactions energy: -416.089 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.292 local terms energy: -162.941102 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -51.516 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -571.578550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.578550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.646879 (E_RNA) where: Base-Base interactions energy: -409.053 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.004 local terms energy: -162.589723 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -567.278293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.278293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.655727 (E_RNA) where: Base-Base interactions energy: -405.605 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.004 local terms energy: -162.046209 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.440 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: 168 Temperature: 1.050000 Total energy: -511.490028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.490028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.882610 (E_RNA) where: Base-Base interactions energy: -378.556 where: short stacking energy: -146.887 Base-Backbone interact. energy: -0.125 local terms energy: -133.201078 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -499.223650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.223650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.827503 (E_RNA) where: Base-Base interactions energy: -372.898 where: short stacking energy: -146.608 Base-Backbone interact. energy: -0.553 local terms energy: -128.376507 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 2.604 (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: 168 Temperature: 1.150000 Total energy: -508.886657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.886657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.900574 (E_RNA) where: Base-Base interactions energy: -378.860 where: short stacking energy: -142.955 Base-Backbone interact. energy: 2.086 local terms energy: -133.427778 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -486.058032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.058032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.990074 (E_RNA) where: Base-Base interactions energy: -357.743 where: short stacking energy: -140.582 Base-Backbone interact. energy: 0.392 local terms energy: -130.296087 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -442.873604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.873604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.946592 (E_RNA) where: Base-Base interactions energy: -328.721 where: short stacking energy: -122.495 Base-Backbone interact. energy: -0.590 local terms energy: -116.635216 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -461.855245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.855245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.731148 (E_RNA) where: Base-Base interactions energy: -342.339 where: short stacking energy: -134.603 Base-Backbone interact. energy: -0.107 local terms energy: -122.284671 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -443.040134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.040134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.385417 (E_RNA) where: Base-Base interactions energy: -325.252 where: short stacking energy: -121.931 Base-Backbone interact. energy: -1.568 local terms energy: -122.803873 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -584.336186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.336186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.652782 (E_RNA) where: Base-Base interactions energy: -417.753 where: short stacking energy: -164.734 Base-Backbone interact. energy: 0.722 local terms energy: -167.621774 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -48.258 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: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -579.101044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.101044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.229227 (E_RNA) where: Base-Base interactions energy: -417.134 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.392 local terms energy: -161.826327 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -557.609627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.609627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.893650 (E_RNA) where: Base-Base interactions energy: -401.606 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.001 local terms energy: -156.286211 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -48.183 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -499.271803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.271803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.317965 (E_RNA) where: Base-Base interactions energy: -364.499 where: short stacking energy: -136.222 Base-Backbone interact. energy: -1.623 local terms energy: -134.196294 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -503.163697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.163697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.045602 (E_RNA) where: Base-Base interactions energy: -364.662 where: short stacking energy: -135.206 Base-Backbone interact. energy: -1.323 local terms energy: -138.060458 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -471.607002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.607002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.042498 (E_RNA) where: Base-Base interactions energy: -339.398 where: short stacking energy: -133.255 Base-Backbone interact. energy: 0.332 local terms energy: -136.724291 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -478.691580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.691580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.070221 (E_RNA) where: Base-Base interactions energy: -358.360 where: short stacking energy: -136.451 Base-Backbone interact. energy: 2.560 local terms energy: -125.270019 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -493.824560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.824560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.901922 (E_RNA) where: Base-Base interactions energy: -367.640 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.907 local terms energy: -126.354901 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -37.045 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: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -418.767355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.767355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.799252 (E_RNA) where: Base-Base interactions energy: -314.399 where: short stacking energy: -116.278 Base-Backbone interact. energy: -0.658 local terms energy: -112.742091 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 9.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -441.005955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.005955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.202221 (E_RNA) where: Base-Base interactions energy: -327.139 where: short stacking energy: -124.053 Base-Backbone interact. energy: 1.826 local terms energy: -117.889187 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -587.209019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.209019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.506806 (E_RNA) where: Base-Base interactions energy: -416.218 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.004 local terms energy: -171.285776 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -573.634290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.634290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.783574 (E_RNA) where: Base-Base interactions energy: -412.400 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.003 local terms energy: -162.397561 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -568.086010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.086010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.253278 (E_RNA) where: Base-Base interactions energy: -411.042 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.413 local terms energy: -156.797551 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -512.395007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.395007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.582261 (E_RNA) where: Base-Base interactions energy: -381.079 where: short stacking energy: -143.529 Base-Backbone interact. energy: -1.249 local terms energy: -130.253696 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -38.685 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: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -493.761180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.761180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.467529 (E_RNA) where: Base-Base interactions energy: -356.591 where: short stacking energy: -129.038 Base-Backbone interact. energy: -1.547 local terms energy: -136.329091 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -35.349 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: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -470.251103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.251103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.350361 (E_RNA) where: Base-Base interactions energy: -355.272 where: short stacking energy: -136.454 Base-Backbone interact. energy: 0.163 local terms energy: -116.241537 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -31.900 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: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -507.579600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.579600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.741554 (E_RNA) where: Base-Base interactions energy: -363.030 where: short stacking energy: -137.615 Base-Backbone interact. energy: -1.427 local terms energy: -144.285453 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -40.757 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: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -456.332578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.332578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.950977 (E_RNA) where: Base-Base interactions energy: -332.498 where: short stacking energy: -124.701 Base-Backbone interact. energy: 0.364 local terms energy: -126.816347 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 2.618 (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: 170 Temperature: 1.300000 Total energy: -439.125027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.125027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.427699 (E_RNA) where: Base-Base interactions energy: -328.954 where: short stacking energy: -120.501 Base-Backbone interact. energy: 6.607 local terms energy: -120.080035 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -417.903482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.903482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.846854 (E_RNA) where: Base-Base interactions energy: -307.047 where: short stacking energy: -124.095 Base-Backbone interact. energy: 0.298 local terms energy: -118.098160 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 6.943 (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: 171 Temperature: 0.900000 Total energy: -582.571410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.666062 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.014 local terms energy: -157.626752 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -573.375352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.375352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.837117 (E_RNA) where: Base-Base interactions energy: -402.485 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.001 local terms energy: -171.350936 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -46.831 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: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -565.051759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.051759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.337533 (E_RNA) where: Base-Base interactions energy: -411.542 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.357 local terms energy: -155.670834 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -501.730123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.730123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.363530 (E_RNA) where: Base-Base interactions energy: -364.155 where: short stacking energy: -134.813 Base-Backbone interact. energy: 1.788 local terms energy: -140.995909 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -511.252216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.252216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.776810 (E_RNA) where: Base-Base interactions energy: -375.979 where: short stacking energy: -138.208 Base-Backbone interact. energy: -0.728 local terms energy: -135.070116 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -510.699087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.699087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.408421 (E_RNA) where: Base-Base interactions energy: -373.567 where: short stacking energy: -141.010 Base-Backbone interact. energy: 1.021 local terms energy: -138.861659 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -31.882 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: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -458.897193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.897193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.743350 (E_RNA) where: Base-Base interactions energy: -325.997 where: short stacking energy: -120.557 Base-Backbone interact. energy: 0.260 local terms energy: -134.371289 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -482.370383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.370383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.465832 (E_RNA) where: Base-Base interactions energy: -361.317 where: short stacking energy: -133.973 Base-Backbone interact. energy: -0.530 local terms energy: -121.619039 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -36.277 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: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -454.649554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.649554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.896527 (E_RNA) where: Base-Base interactions energy: -327.309 where: short stacking energy: -127.344 Base-Backbone interact. energy: -0.037 local terms energy: -133.549756 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -401.852291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.852291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.636464 (E_RNA) where: Base-Base interactions energy: -301.432 where: short stacking energy: -114.934 Base-Backbone interact. energy: 2.315 local terms energy: -105.519995 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -576.378724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.378724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.688098 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.033 local terms energy: -158.792236 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -569.051814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.278007 (E_RNA) where: Base-Base interactions energy: -413.599 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.003 local terms energy: -155.675898 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.668 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: 172 Temperature: 1.000000 Total energy: -524.202549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.202549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.394092 (E_RNA) where: Base-Base interactions energy: -385.070 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.494 local terms energy: -139.229347 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -558.298857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.298857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347502 (E_RNA) where: Base-Base interactions energy: -407.917 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.098 local terms energy: -151.180828 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -513.996386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.996386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.517404 (E_RNA) where: Base-Base interactions energy: -374.412 where: short stacking energy: -140.633 Base-Backbone interact. energy: -0.326 local terms energy: -139.778951 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -35.767 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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -505.564757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.564757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.084529 (E_RNA) where: Base-Base interactions energy: -374.717 where: short stacking energy: -145.320 Base-Backbone interact. energy: 1.368 local terms energy: -133.735752 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -462.103213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.103213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.878694 (E_RNA) where: Base-Base interactions energy: -337.994 where: short stacking energy: -128.093 Base-Backbone interact. energy: 0.307 local terms energy: -126.191309 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -457.957878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.957878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.099512 (E_RNA) where: Base-Base interactions energy: -348.774 where: short stacking energy: -134.442 Base-Backbone interact. energy: 5.978 local terms energy: -124.065143 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -464.060348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.060348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.443395 (E_RNA) where: Base-Base interactions energy: -344.970 where: short stacking energy: -125.699 Base-Backbone interact. energy: 0.520 local terms energy: -121.188536 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -383.122821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.122821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.563619 (E_RNA) where: Base-Base interactions energy: -299.811 where: short stacking energy: -116.972 Base-Backbone interact. energy: 6.274 local terms energy: -98.027421 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -569.423976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.423976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.890681 (E_RNA) where: Base-Base interactions energy: -410.058 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.004 local terms energy: -159.827855 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -47.278 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: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -545.672553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.672553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.681146 (E_RNA) where: Base-Base interactions energy: -394.433 where: short stacking energy: -153.651 Base-Backbone interact. energy: -2.615 local terms energy: -149.632732 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -42.549 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: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -559.115521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.115521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.255715 (E_RNA) where: Base-Base interactions energy: -405.493 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.001 local terms energy: -153.761670 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -46.293 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -554.210962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.210962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.892804 (E_RNA) where: Base-Base interactions energy: -391.805 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.000 local terms energy: -163.087112 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -48.623 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: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -522.925456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.925456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.596991 (E_RNA) where: Base-Base interactions energy: -378.494 where: short stacking energy: -133.182 Base-Backbone interact. energy: -1.047 local terms energy: -144.056412 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -39.190 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: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -520.276094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.276094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.551376 (E_RNA) where: Base-Base interactions energy: -385.709 where: short stacking energy: -148.063 Base-Backbone interact. energy: -0.389 local terms energy: -134.453476 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -468.880608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.880608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.872611 (E_RNA) where: Base-Base interactions energy: -346.818 where: short stacking energy: -134.182 Base-Backbone interact. energy: 1.146 local terms energy: -125.200598 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -485.725375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.725375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.264031 (E_RNA) where: Base-Base interactions energy: -352.011 where: short stacking energy: -131.126 Base-Backbone interact. energy: -0.909 local terms energy: -134.343973 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -438.629624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.629624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.515361 (E_RNA) where: Base-Base interactions energy: -325.788 where: short stacking energy: -126.032 Base-Backbone interact. energy: 1.013 local terms energy: -117.227962 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -386.924715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.924715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.759093 (E_RNA) where: Base-Base interactions energy: -293.773 where: short stacking energy: -115.830 Base-Backbone interact. energy: 1.464 local terms energy: -102.449695 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -581.782508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.782508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.788126 (E_RNA) where: Base-Base interactions energy: -413.579 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.291 local terms energy: -167.918714 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -550.078839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.078839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.718957 (E_RNA) where: Base-Base interactions energy: -390.854 where: short stacking energy: -155.950 Base-Backbone interact. energy: -1.042 local terms energy: -158.823285 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -41.792 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -553.948962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.192380 (E_RNA) where: Base-Base interactions energy: -398.603 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.035 local terms energy: -155.554516 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -543.333088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.333088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.524849 (E_RNA) where: Base-Base interactions energy: -388.910 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.079 local terms energy: -154.535923 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -47.031 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: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -507.011200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.011200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.540450 (E_RNA) where: Base-Base interactions energy: -368.591 where: short stacking energy: -139.828 Base-Backbone interact. energy: 0.546 local terms energy: -142.495800 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -508.908858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.908858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.594236 (E_RNA) where: Base-Base interactions energy: -362.468 where: short stacking energy: -139.593 Base-Backbone interact. energy: 1.714 local terms energy: -148.840554 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -39.707 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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -501.082111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.082111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.359398 (E_RNA) where: Base-Base interactions energy: -375.183 where: short stacking energy: -140.421 Base-Backbone interact. energy: 1.229 local terms energy: -127.965865 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -471.648844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.648844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.346261 (E_RNA) where: Base-Base interactions energy: -334.624 where: short stacking energy: -124.782 Base-Backbone interact. energy: 0.649 local terms energy: -139.145769 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -33.502 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: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -396.591947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.591947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.851994 (E_RNA) where: Base-Base interactions energy: -298.619 where: short stacking energy: -109.836 Base-Backbone interact. energy: -1.116 local terms energy: -105.117323 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 8.260 (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: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -437.637897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.637897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.849345 (E_RNA) where: Base-Base interactions energy: -308.081 where: short stacking energy: -105.843 Base-Backbone interact. energy: -0.238 local terms energy: -130.529806 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -25.756 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: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -582.437076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.437076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.732466 (E_RNA) where: Base-Base interactions energy: -417.456 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.483 local terms energy: -164.794148 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -51.689 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -571.225453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.225453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.363602 (E_RNA) where: Base-Base interactions energy: -420.261 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.007 local terms energy: -151.095246 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -542.071580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.071580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.376967 (E_RNA) where: Base-Base interactions energy: -397.250 where: short stacking energy: -153.323 Base-Backbone interact. energy: 0.446 local terms energy: -145.573371 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -553.558154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.558154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.221902 (E_RNA) where: Base-Base interactions energy: -388.606 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.030 local terms energy: -165.586165 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -497.794620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.794620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.684695 (E_RNA) where: Base-Base interactions energy: -366.858 where: short stacking energy: -142.050 Base-Backbone interact. energy: 3.915 local terms energy: -135.741807 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -535.560974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.560974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.293339 (E_RNA) where: Base-Base interactions energy: -394.832 where: short stacking energy: -142.765 Base-Backbone interact. energy: 0.457 local terms energy: -142.851671 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -505.713309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.713309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.519762 (E_RNA) where: Base-Base interactions energy: -366.670 where: short stacking energy: -135.214 Base-Backbone interact. energy: 0.102 local terms energy: -139.951524 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -455.677826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.677826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.884790 (E_RNA) where: Base-Base interactions energy: -335.366 where: short stacking energy: -129.533 Base-Backbone interact. energy: 2.200 local terms energy: -128.718626 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -396.605502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.605502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.055714 (E_RNA) where: Base-Base interactions energy: -294.209 where: short stacking energy: -106.303 Base-Backbone interact. energy: 0.686 local terms energy: -110.532628 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -19.729 Dist. restrs. and SS energy: 7.450 (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: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -430.018565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.018565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.019567 (E_RNA) where: Base-Base interactions energy: -313.553 where: short stacking energy: -118.054 Base-Backbone interact. energy: -0.365 local terms energy: -120.766791 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -583.937381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.937381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.289713 (E_RNA) where: Base-Base interactions energy: -418.750 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.035 local terms energy: -165.504171 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -52.314 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: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -578.904904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.904904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.946590 (E_RNA) where: Base-Base interactions energy: -408.481 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.000 local terms energy: -170.465135 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -50.053 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -558.099987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.099987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.259063 (E_RNA) where: Base-Base interactions energy: -403.989 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.004 local terms energy: -154.265835 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -526.489213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.489213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.521128 (E_RNA) where: Base-Base interactions energy: -388.321 where: short stacking energy: -145.436 Base-Backbone interact. energy: 1.255 local terms energy: -140.454995 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -39.091 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: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -517.459302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.459302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.083920 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -144.392 Base-Backbone interact. energy: -0.310 local terms energy: -137.583359 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -511.678874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.678874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.917833 (E_RNA) where: Base-Base interactions energy: -378.545 where: short stacking energy: -133.473 Base-Backbone interact. energy: -0.028 local terms energy: -133.345470 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -478.124547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.124547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.596341 (E_RNA) where: Base-Base interactions energy: -351.288 where: short stacking energy: -135.544 Base-Backbone interact. energy: 4.395 local terms energy: -132.703700 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -37.448 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: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -483.239280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.239280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.903013 (E_RNA) where: Base-Base interactions energy: -373.813 where: short stacking energy: -135.324 Base-Backbone interact. energy: -1.408 local terms energy: -108.681783 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -35.150 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: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -455.736351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.736351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.852045 (E_RNA) where: Base-Base interactions energy: -341.156 where: short stacking energy: -123.995 Base-Backbone interact. energy: -0.849 local terms energy: -114.846650 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -31.013 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: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -392.444073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.444073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.784220 (E_RNA) where: Base-Base interactions energy: -292.998 where: short stacking energy: -109.028 Base-Backbone interact. energy: 2.346 local terms energy: -106.132116 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -578.957146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.957146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.171527 (E_RNA) where: Base-Base interactions energy: -412.374 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.042 local terms energy: -166.755061 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -49.964 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: 177 Temperature: 0.950000 Total energy: -577.050585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.050585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.412837 (E_RNA) where: Base-Base interactions energy: -419.078 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.002 local terms energy: -158.332652 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -50.991 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: 177 Temperature: 1.000000 Total energy: -562.262703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.262703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.755296 (E_RNA) where: Base-Base interactions energy: -403.335 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.001 local terms energy: -159.419511 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -513.550720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.550720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.989978 (E_RNA) where: Base-Base interactions energy: -369.856 where: short stacking energy: -137.902 Base-Backbone interact. energy: 0.140 local terms energy: -146.274040 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -38.596 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: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -519.525516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.525516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.290083 (E_RNA) where: Base-Base interactions energy: -377.452 where: short stacking energy: -146.959 Base-Backbone interact. energy: 0.253 local terms energy: -143.091635 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -37.964 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -501.520110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.520110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.750324 (E_RNA) where: Base-Base interactions energy: -354.099 where: short stacking energy: -134.899 Base-Backbone interact. energy: 1.668 local terms energy: -150.319824 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -474.254425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.254425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.829504 (E_RNA) where: Base-Base interactions energy: -349.712 where: short stacking energy: -128.009 Base-Backbone interact. energy: 3.440 local terms energy: -129.088948 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -496.371128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.371128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.864949 (E_RNA) where: Base-Base interactions energy: -357.450 where: short stacking energy: -138.510 Base-Backbone interact. energy: 0.713 local terms energy: -140.127982 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -450.408429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.408429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.653976 (E_RNA) where: Base-Base interactions energy: -337.279 where: short stacking energy: -124.795 Base-Backbone interact. energy: -0.473 local terms energy: -117.901619 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -36.413 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: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -391.351636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.351636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.041670 (E_RNA) where: Base-Base interactions energy: -282.290 where: short stacking energy: -103.871 Base-Backbone interact. energy: 0.533 local terms energy: -117.284498 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -25.729 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: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -579.969298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.969298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.041015 (E_RNA) where: Base-Base interactions energy: -416.753 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.001 local terms energy: -163.287692 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -563.876102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.876102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.014582 (E_RNA) where: Base-Base interactions energy: -409.195 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.002 local terms energy: -154.817682 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -560.843317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.843317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.084754 (E_RNA) where: Base-Base interactions energy: -408.452 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.026 local terms energy: -152.606803 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -49.301 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: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -516.922731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.922731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.034636 (E_RNA) where: Base-Base interactions energy: -374.681 where: short stacking energy: -147.638 Base-Backbone interact. energy: -1.158 local terms energy: -143.195523 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -501.677054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.677054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.371443 (E_RNA) where: Base-Base interactions energy: -372.599 where: short stacking energy: -142.231 Base-Backbone interact. energy: 0.167 local terms energy: -129.939053 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -513.186013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.186013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.919609 (E_RNA) where: Base-Base interactions energy: -377.925 where: short stacking energy: -141.123 Base-Backbone interact. energy: 1.815 local terms energy: -139.285652 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -488.323381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.323381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.847551 (E_RNA) where: Base-Base interactions energy: -355.881 where: short stacking energy: -136.295 Base-Backbone interact. energy: -0.056 local terms energy: -132.910760 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -35.083 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: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -460.815271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.815271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.246583 (E_RNA) where: Base-Base interactions energy: -358.233 where: short stacking energy: -128.160 Base-Backbone interact. energy: -0.292 local terms energy: -102.721682 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -33.811 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: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -459.362774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.362774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.810606 (E_RNA) where: Base-Base interactions energy: -340.556 where: short stacking energy: -122.506 Base-Backbone interact. energy: 0.786 local terms energy: -121.289483 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -388.678545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.678545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.054617 (E_RNA) where: Base-Base interactions energy: -287.686 where: short stacking energy: -115.383 Base-Backbone interact. energy: 0.432 local terms energy: -112.800128 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 11.376 (S_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: 179 Temperature: 0.900000 Total energy: -578.184190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.184190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.269095 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.527 local terms energy: -164.516447 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -574.548671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.548671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.855594 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.042 local terms energy: -163.801272 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -550.481136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.481136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.773903 (E_RNA) where: Base-Base interactions energy: -402.307 where: short stacking energy: -155.610 Base-Backbone interact. energy: -0.005 local terms energy: -148.462011 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -508.526905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.526905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.146442 (E_RNA) where: Base-Base interactions energy: -378.356 where: short stacking energy: -140.674 Base-Backbone interact. energy: -0.374 local terms energy: -130.703547 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -511.983289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.983289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.287871 (E_RNA) where: Base-Base interactions energy: -367.092 where: short stacking energy: -139.469 Base-Backbone interact. energy: 0.921 local terms energy: -146.116520 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -34.274 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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -522.252429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.252429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.638373 (E_RNA) where: Base-Base interactions energy: -377.607 where: short stacking energy: -143.718 Base-Backbone interact. energy: -0.845 local terms energy: -144.186507 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -486.735097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.735097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.660695 (E_RNA) where: Base-Base interactions energy: -365.782 where: short stacking energy: -135.979 Base-Backbone interact. energy: 0.515 local terms energy: -122.394020 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -33.873 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: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -468.285476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.285476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.037871 (E_RNA) where: Base-Base interactions energy: -340.165 where: short stacking energy: -125.494 Base-Backbone interact. energy: -3.126 local terms energy: -126.746689 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 1.752 (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: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -422.885444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.885444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.252493 (E_RNA) where: Base-Base interactions energy: -310.903 where: short stacking energy: -112.271 Base-Backbone interact. energy: -1.548 local terms energy: -113.900477 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 3.367 (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: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -363.789089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.789089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.307108 (E_RNA) where: Base-Base interactions energy: -269.414 where: short stacking energy: -102.843 Base-Backbone interact. energy: 1.282 local terms energy: -111.175021 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 15.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -581.897961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.897961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.126346 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.001 local terms energy: -161.353644 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -575.261260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.261260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.569888 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.280 local terms energy: -162.553144 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.309 (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: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -558.955199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.955199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.412735 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.004 local terms energy: -147.788895 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -514.330619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.330619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.629485 (E_RNA) where: Base-Base interactions energy: -377.368 where: short stacking energy: -137.465 Base-Backbone interact. energy: -0.499 local terms energy: -136.762308 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -508.401999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.401999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.822123 (E_RNA) where: Base-Base interactions energy: -374.470 where: short stacking energy: -136.441 Base-Backbone interact. energy: -0.474 local terms energy: -133.878069 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -498.176707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.176707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.111706 (E_RNA) where: Base-Base interactions energy: -360.493 where: short stacking energy: -139.134 Base-Backbone interact. energy: 0.897 local terms energy: -139.515278 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -482.459023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.459023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.161201 (E_RNA) where: Base-Base interactions energy: -344.032 where: short stacking energy: -130.187 Base-Backbone interact. energy: 0.046 local terms energy: -140.175326 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -34.826 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: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -478.810264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.810264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.475867 (E_RNA) where: Base-Base interactions energy: -340.119 where: short stacking energy: -127.062 Base-Backbone interact. energy: -0.303 local terms energy: -141.053413 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 2.666 (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: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -426.360634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.360634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.332419 (E_RNA) where: Base-Base interactions energy: -318.338 where: short stacking energy: -107.825 Base-Backbone interact. energy: -0.093 local terms energy: -108.901707 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -25.801 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: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -375.040535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.040535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.117397 (E_RNA) where: Base-Base interactions energy: -277.449 where: short stacking energy: -100.489 Base-Backbone interact. energy: 3.875 local terms energy: -106.543617 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -581.796170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.796170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.193325 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.578 local terms energy: -162.188689 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -574.435230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.435230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.556079 (E_RNA) where: Base-Base interactions energy: -408.973 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.315 local terms energy: -165.268139 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -48.940 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -541.412576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.412576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.686527 (E_RNA) where: Base-Base interactions energy: -387.505 where: short stacking energy: -154.747 Base-Backbone interact. energy: -0.003 local terms energy: -154.178877 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -509.975270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.975270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.087837 (E_RNA) where: Base-Base interactions energy: -380.281 where: short stacking energy: -145.180 Base-Backbone interact. energy: -0.588 local terms energy: -130.219502 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -511.605129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.605129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.132182 (E_RNA) where: Base-Base interactions energy: -373.928 where: short stacking energy: -141.820 Base-Backbone interact. energy: -0.104 local terms energy: -138.100189 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -499.586185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.586185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.622707 (E_RNA) where: Base-Base interactions energy: -366.023 where: short stacking energy: -140.455 Base-Backbone interact. energy: -1.134 local terms energy: -133.470268 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -527.395595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.395595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.555864 (E_RNA) where: Base-Base interactions energy: -374.720 where: short stacking energy: -139.069 Base-Backbone interact. energy: -1.908 local terms energy: -151.928169 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -33.547 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: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -472.391114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.391114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.873390 (E_RNA) where: Base-Base interactions energy: -353.875 where: short stacking energy: -131.956 Base-Backbone interact. energy: 0.207 local terms energy: -119.205520 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -27.974 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: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -440.163235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.163235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.324067 (E_RNA) where: Base-Base interactions energy: -319.520 where: short stacking energy: -116.164 Base-Backbone interact. energy: 0.145 local terms energy: -121.949226 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -26.418 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: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -361.982859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.982859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.834662 (E_RNA) where: Base-Base interactions energy: -274.160 where: short stacking energy: -90.493 Base-Backbone interact. energy: 3.351 local terms energy: -96.025675 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 4.852 (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: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -582.687891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.687891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.870252 (E_RNA) where: Base-Base interactions energy: -414.635 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.000 local terms energy: -168.234520 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -575.194904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.194904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.227272 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.280 local terms energy: -158.300105 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -552.338042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.338042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.498718 (E_RNA) where: Base-Base interactions energy: -408.806 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.005 local terms energy: -143.688177 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -514.490353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.490353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.296004 (E_RNA) where: Base-Base interactions energy: -369.240 where: short stacking energy: -140.014 Base-Backbone interact. energy: 0.027 local terms energy: -146.083393 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -41.227 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: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -497.979103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.979103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.957228 (E_RNA) where: Base-Base interactions energy: -369.193 where: short stacking energy: -132.859 Base-Backbone interact. energy: 1.240 local terms energy: -134.257304 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -494.617620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.617620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.168887 (E_RNA) where: Base-Base interactions energy: -370.166 where: short stacking energy: -137.801 Base-Backbone interact. energy: -1.155 local terms energy: -123.847836 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -490.753218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.753218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.224060 (E_RNA) where: Base-Base interactions energy: -361.029 where: short stacking energy: -130.635 Base-Backbone interact. energy: 1.349 local terms energy: -131.544042 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -458.153994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.153994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.900783 (E_RNA) where: Base-Base interactions energy: -330.900 where: short stacking energy: -121.214 Base-Backbone interact. energy: 0.275 local terms energy: -129.276300 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -31.820 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: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -447.667718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.667718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.338036 (E_RNA) where: Base-Base interactions energy: -337.393 where: short stacking energy: -123.949 Base-Backbone interact. energy: 0.239 local terms energy: -111.183728 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -363.697156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.697156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.460507 (E_RNA) where: Base-Base interactions energy: -273.141 where: short stacking energy: -114.278 Base-Backbone interact. energy: 0.782 local terms energy: -100.101112 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 8.763 (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: 183 Temperature: 0.900000 Total energy: -584.058317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.058317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.146734 (E_RNA) where: Base-Base interactions energy: -420.107 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.002 local terms energy: -164.037693 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -48.627 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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -573.687509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.687509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.767262 (E_RNA) where: Base-Base interactions energy: -421.150 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.054 local terms energy: -152.563250 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -48.173 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: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -560.436801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.436801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.950274 (E_RNA) where: Base-Base interactions energy: -404.222 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.013 local terms energy: -156.715505 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -44.836 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: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -517.211028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.211028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.061578 (E_RNA) where: Base-Base interactions energy: -374.951 where: short stacking energy: -135.166 Base-Backbone interact. energy: 1.986 local terms energy: -145.096626 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -39.220 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: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -484.342670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.342670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.016093 (E_RNA) where: Base-Base interactions energy: -357.399 where: short stacking energy: -133.677 Base-Backbone interact. energy: -1.024 local terms energy: -126.592911 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -31.488 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: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -506.647683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.647683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.968698 (E_RNA) where: Base-Base interactions energy: -368.664 where: short stacking energy: -135.574 Base-Backbone interact. energy: -0.589 local terms energy: -137.715624 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -495.779154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.779154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.885534 (E_RNA) where: Base-Base interactions energy: -362.997 where: short stacking energy: -137.675 Base-Backbone interact. energy: -0.183 local terms energy: -133.705118 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -37.840 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -477.974502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.974502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.103544 (E_RNA) where: Base-Base interactions energy: -347.415 where: short stacking energy: -134.735 Base-Backbone interact. energy: 1.641 local terms energy: -134.329747 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -471.404664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.404664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.035931 (E_RNA) where: Base-Base interactions energy: -336.611 where: short stacking energy: -126.616 Base-Backbone interact. energy: -1.247 local terms energy: -136.177518 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -378.869881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.869881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.072874 (E_RNA) where: Base-Base interactions energy: -267.956 where: short stacking energy: -95.616 Base-Backbone interact. energy: -0.057 local terms energy: -116.060245 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 5.203 (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: 184 Temperature: 0.900000 Total energy: -579.458556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.458556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555957 (E_RNA) where: Base-Base interactions energy: -416.089 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.001 local terms energy: -163.465930 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -574.840750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.840750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.528868 (E_RNA) where: Base-Base interactions energy: -415.983 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.001 local terms energy: -159.544873 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -564.396658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.396658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.637027 (E_RNA) where: Base-Base interactions energy: -398.558 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.084 local terms energy: -165.995739 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -48.478 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: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -526.819310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.819310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.170787 (E_RNA) where: Base-Base interactions energy: -383.561 where: short stacking energy: -143.471 Base-Backbone interact. energy: -0.089 local terms energy: -143.521648 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -36.509 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: 184 Temperature: 1.100000 Total energy: -514.126640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.126640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.102588 (E_RNA) where: Base-Base interactions energy: -374.533 where: short stacking energy: -139.730 Base-Backbone interact. energy: -0.728 local terms energy: -140.604279 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -506.451850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.451850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.469832 (E_RNA) where: Base-Base interactions energy: -380.890 where: short stacking energy: -146.881 Base-Backbone interact. energy: -1.367 local terms energy: -125.212838 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -34.014 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: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -499.673973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.673973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.230228 (E_RNA) where: Base-Base interactions energy: -367.490 where: short stacking energy: -140.636 Base-Backbone interact. energy: 0.117 local terms energy: -132.857592 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -493.386808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.386808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.556284 (E_RNA) where: Base-Base interactions energy: -358.448 where: short stacking energy: -134.742 Base-Backbone interact. energy: -1.234 local terms energy: -134.874060 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -439.314890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.314890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.966092 (E_RNA) where: Base-Base interactions energy: -324.261 where: short stacking energy: -120.080 Base-Backbone interact. energy: -0.675 local terms energy: -121.333232 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -362.868070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.868070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.306504 (E_RNA) where: Base-Base interactions energy: -269.186 where: short stacking energy: -90.540 Base-Backbone interact. energy: -0.087 local terms energy: -104.033594 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 10.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -581.993846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.993846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.286543 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.001 local terms energy: -170.464293 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -569.196363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.196363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.270820 (E_RNA) where: Base-Base interactions energy: -410.176 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.023 local terms energy: -159.072080 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -558.504188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.504188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.985030 (E_RNA) where: Base-Base interactions energy: -398.072 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.002 local terms energy: -160.911060 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -531.606341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.606341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.215765 (E_RNA) where: Base-Base interactions energy: -394.421 where: short stacking energy: -147.581 Base-Backbone interact. energy: 1.383 local terms energy: -139.178125 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -510.385227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.385227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.594857 (E_RNA) where: Base-Base interactions energy: -379.427 where: short stacking energy: -143.794 Base-Backbone interact. energy: -0.531 local terms energy: -130.636832 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -35.788 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: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -513.146497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.146497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.734191 (E_RNA) where: Base-Base interactions energy: -380.367 where: short stacking energy: -148.765 Base-Backbone interact. energy: -1.079 local terms energy: -133.288365 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -37.671 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: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -497.379055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.379055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.439492 (E_RNA) where: Base-Base interactions energy: -372.176 where: short stacking energy: -138.499 Base-Backbone interact. energy: -1.163 local terms energy: -125.100765 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -34.962 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: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -496.187066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.187066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.177320 (E_RNA) where: Base-Base interactions energy: -362.381 where: short stacking energy: -135.659 Base-Backbone interact. energy: 1.921 local terms energy: -136.716883 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -37.593 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -459.513833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.513833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.617525 (E_RNA) where: Base-Base interactions energy: -349.346 where: short stacking energy: -125.500 Base-Backbone interact. energy: 3.784 local terms energy: -116.116198 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -342.952466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.952466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.062020 (E_RNA) where: Base-Base interactions energy: -262.021 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.385 local terms energy: -91.796236 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 10.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -578.440668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.440668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.508915 (E_RNA) where: Base-Base interactions energy: -417.359 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.098 local terms energy: -161.052162 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.558 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: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -571.452648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.452648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.790962 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.001 local terms energy: -151.103387 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -47.111 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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -558.125988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.125988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.553684 (E_RNA) where: Base-Base interactions energy: -410.800 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.005 local terms energy: -147.876991 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -519.338917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.338917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.846611 (E_RNA) where: Base-Base interactions energy: -383.270 where: short stacking energy: -150.156 Base-Backbone interact. energy: -1.422 local terms energy: -135.832993 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -510.583169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.583169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.949301 (E_RNA) where: Base-Base interactions energy: -386.546 where: short stacking energy: -148.340 Base-Backbone interact. energy: -1.770 local terms energy: -122.633860 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -39.579 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: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -501.770680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.770680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.670451 (E_RNA) where: Base-Base interactions energy: -369.627 where: short stacking energy: -138.975 Base-Backbone interact. energy: 2.441 local terms energy: -135.484096 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -37.586 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: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -502.602237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.602237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.132620 (E_RNA) where: Base-Base interactions energy: -366.510 where: short stacking energy: -137.498 Base-Backbone interact. energy: -1.215 local terms energy: -136.407916 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -467.731517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.731517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.619784 (E_RNA) where: Base-Base interactions energy: -348.707 where: short stacking energy: -127.659 Base-Backbone interact. energy: 0.291 local terms energy: -121.504996 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -428.881208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.881208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.404524 (E_RNA) where: Base-Base interactions energy: -318.466 where: short stacking energy: -114.589 Base-Backbone interact. energy: 0.264 local terms energy: -112.686894 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -369.874085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.874085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.491624 (E_RNA) where: Base-Base interactions energy: -274.484 where: short stacking energy: -95.242 Base-Backbone interact. energy: 0.599 local terms energy: -100.606185 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -582.716155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.716155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.768467 (E_RNA) where: Base-Base interactions energy: -415.991 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.006 local terms energy: -166.770808 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -50.795 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: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -568.722615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.722615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.328103 (E_RNA) where: Base-Base interactions energy: -412.152 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.523 local terms energy: -156.653754 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -51.289 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: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -549.441854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.441854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.126021 (E_RNA) where: Base-Base interactions energy: -397.112 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.003 local terms energy: -153.010568 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -45.585 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: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -523.166335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.166335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.507461 (E_RNA) where: Base-Base interactions energy: -379.424 where: short stacking energy: -146.706 Base-Backbone interact. energy: 0.546 local terms energy: -144.629569 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -39.848 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: 187 Temperature: 1.100000 Total energy: -507.712965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.712965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.786473 (E_RNA) where: Base-Base interactions energy: -378.243 where: short stacking energy: -144.584 Base-Backbone interact. energy: -1.112 local terms energy: -129.432438 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -35.748 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: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -516.245489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.245489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.647157 (E_RNA) where: Base-Base interactions energy: -374.311 where: short stacking energy: -142.776 Base-Backbone interact. energy: -0.879 local terms energy: -141.457264 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -38.531 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: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -498.315537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.315537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.627981 (E_RNA) where: Base-Base interactions energy: -361.359 where: short stacking energy: -129.434 Base-Backbone interact. energy: -0.576 local terms energy: -136.693701 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -468.500507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.500507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.338796 (E_RNA) where: Base-Base interactions energy: -349.776 where: short stacking energy: -130.777 Base-Backbone interact. energy: 2.925 local terms energy: -126.096906 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.609 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -456.881089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.881089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.511141 (E_RNA) where: Base-Base interactions energy: -332.878 where: short stacking energy: -130.829 Base-Backbone interact. energy: 0.659 local terms energy: -127.292184 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -354.852200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.852200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.861458 (E_RNA) where: Base-Base interactions energy: -262.222 where: short stacking energy: -90.036 Base-Backbone interact. energy: 1.808 local terms energy: -106.447773 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 12.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -576.102126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.102126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.398449 (E_RNA) where: Base-Base interactions energy: -420.662 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.035 local terms energy: -155.701594 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -570.154604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.154604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.583168 (E_RNA) where: Base-Base interactions energy: -405.499 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.001 local terms energy: -165.083163 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -534.792977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.792977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.248823 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -151.442 Base-Backbone interact. energy: 0.297 local terms energy: -140.626222 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -38.569 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: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -560.974582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.974582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.138973 (E_RNA) where: Base-Base interactions energy: -401.751 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.005 local terms energy: -159.383384 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -51.782 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -513.553412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.553412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.979744 (E_RNA) where: Base-Base interactions energy: -377.482 where: short stacking energy: -140.697 Base-Backbone interact. energy: -1.451 local terms energy: -135.047498 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -35.358 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -499.938094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.938094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.348862 (E_RNA) where: Base-Base interactions energy: -363.092 where: short stacking energy: -130.830 Base-Backbone interact. energy: -1.658 local terms energy: -135.599818 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -34.324 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: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -495.309776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.309776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.951951 (E_RNA) where: Base-Base interactions energy: -362.692 where: short stacking energy: -134.915 Base-Backbone interact. energy: -0.914 local terms energy: -133.346325 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -448.496289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.496289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.363753 (E_RNA) where: Base-Base interactions energy: -327.219 where: short stacking energy: -113.888 Base-Backbone interact. energy: 0.052 local terms energy: -123.669754 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -461.984369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.984369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.276334 (E_RNA) where: Base-Base interactions energy: -338.383 where: short stacking energy: -126.112 Base-Backbone interact. energy: 4.380 local terms energy: -129.273917 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -354.672135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.672135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.495932 (E_RNA) where: Base-Base interactions energy: -263.451 where: short stacking energy: -104.011 Base-Backbone interact. energy: 2.538 local terms energy: -106.583059 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 12.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -584.485848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.485848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.749604 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.002 local terms energy: -168.528564 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -49.903 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: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -538.304390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.304390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.849662 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -150.458 Base-Backbone interact. energy: 1.273 local terms energy: -141.629316 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -569.834338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.236755 (E_RNA) where: Base-Base interactions energy: -412.370 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.001 local terms energy: -159.308271 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -554.232189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.232189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.290395 (E_RNA) where: Base-Base interactions energy: -402.517 where: short stacking energy: -160.578 Base-Backbone interact. energy: 0.316 local terms energy: -152.089871 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.659 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: 189 Temperature: 1.100000 Total energy: -525.981402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.981402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.374851 (E_RNA) where: Base-Base interactions energy: -379.789 where: short stacking energy: -148.818 Base-Backbone interact. energy: -0.006 local terms energy: -146.580463 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -498.592585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.592585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.018877 (E_RNA) where: Base-Base interactions energy: -360.687 where: short stacking energy: -130.056 Base-Backbone interact. energy: -0.169 local terms energy: -138.162053 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -37.271 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: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -478.960599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.960599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.303016 (E_RNA) where: Base-Base interactions energy: -350.824 where: short stacking energy: -130.922 Base-Backbone interact. energy: -1.934 local terms energy: -126.544908 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -34.995 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: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -492.623164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.623164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.279553 (E_RNA) where: Base-Base interactions energy: -360.090 where: short stacking energy: -133.256 Base-Backbone interact. energy: -0.408 local terms energy: -135.953285 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -424.487872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.487872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.727597 (E_RNA) where: Base-Base interactions energy: -320.002 where: short stacking energy: -121.057 Base-Backbone interact. energy: 0.397 local terms energy: -109.770494 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.647 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -356.296085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.296085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.247878 (E_RNA) where: Base-Base interactions energy: -271.213 where: short stacking energy: -110.398 Base-Backbone interact. energy: -2.374 local terms energy: -95.660699 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 12.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -576.956155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.956155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.203610 (E_RNA) where: Base-Base interactions energy: -408.334 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.002 local terms energy: -168.867651 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -550.674535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.674535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328336 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.548 local terms energy: -148.588807 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -38.196 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: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -561.006889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.006889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.509103 (E_RNA) where: Base-Base interactions energy: -400.971 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.374 local terms energy: -160.163315 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -46.401 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: 190 Temperature: 1.050000 Total energy: -561.542504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.542504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.037173 (E_RNA) where: Base-Base interactions energy: -401.249 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.001 local terms energy: -160.787890 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -534.164136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.164136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.922031 (E_RNA) where: Base-Base interactions energy: -383.088 where: short stacking energy: -149.982 Base-Backbone interact. energy: -1.486 local terms energy: -150.347969 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -510.427334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.427334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.618672 (E_RNA) where: Base-Base interactions energy: -380.979 where: short stacking energy: -143.443 Base-Backbone interact. energy: -0.116 local terms energy: -129.943032 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -474.790659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.790659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.113656 (E_RNA) where: Base-Base interactions energy: -347.506 where: short stacking energy: -127.756 Base-Backbone interact. energy: 1.494 local terms energy: -130.340175 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -480.804959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.804959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.933089 (E_RNA) where: Base-Base interactions energy: -353.416 where: short stacking energy: -125.944 Base-Backbone interact. energy: -0.545 local terms energy: -128.971850 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 2.128 (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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -337.793159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.793159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.657941 (E_RNA) where: Base-Base interactions energy: -246.966 where: short stacking energy: -88.777 Base-Backbone interact. energy: 6.394 local terms energy: -105.085830 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -17.842 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -415.500237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.500237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.555545 (E_RNA) where: Base-Base interactions energy: -300.788 where: short stacking energy: -115.156 Base-Backbone interact. energy: -0.460 local terms energy: -122.251066 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -578.957306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.957306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.020097 (E_RNA) where: Base-Base interactions energy: -415.376 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.697 local terms energy: -162.947067 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -562.798926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.798926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.963609 (E_RNA) where: Base-Base interactions energy: -400.191 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.281 local terms energy: -162.491319 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -537.340335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.340335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.802950 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -154.571 Base-Backbone interact. energy: 0.942 local terms energy: -141.464567 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -559.536434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.536434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.925063 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.004 local terms energy: -151.818114 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -529.364592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.364592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.915598 (E_RNA) where: Base-Base interactions energy: -382.425 where: short stacking energy: -145.133 Base-Backbone interact. energy: -1.408 local terms energy: -146.083525 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -39.458 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: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -512.403803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.403803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.172465 (E_RNA) where: Base-Base interactions energy: -368.929 where: short stacking energy: -147.573 Base-Backbone interact. energy: -0.855 local terms energy: -143.388512 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -491.918275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.918275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.694845 (E_RNA) where: Base-Base interactions energy: -355.446 where: short stacking energy: -131.490 Base-Backbone interact. energy: 1.005 local terms energy: -138.254140 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -37.101 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: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -476.762864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.762864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.299926 (E_RNA) where: Base-Base interactions energy: -347.108 where: short stacking energy: -122.614 Base-Backbone interact. energy: -1.090 local terms energy: -131.101000 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -352.570601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.570601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.581251 (E_RNA) where: Base-Base interactions energy: -264.735 where: short stacking energy: -91.160 Base-Backbone interact. energy: -0.241 local terms energy: -96.605012 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 9.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -412.951137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.951137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.327490 (E_RNA) where: Base-Base interactions energy: -291.022 where: short stacking energy: -109.620 Base-Backbone interact. energy: -0.355 local terms energy: -123.950217 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -571.223006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.223006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.253581 (E_RNA) where: Base-Base interactions energy: -410.896 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.001 local terms energy: -160.356962 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -46.163 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: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -565.481720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.481720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.707771 (E_RNA) where: Base-Base interactions energy: -404.522 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.001 local terms energy: -161.185511 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -48.400 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: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -564.585409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.585409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.766369 (E_RNA) where: Base-Base interactions energy: -404.452 where: short stacking energy: -156.922 Base-Backbone interact. energy: -0.044 local terms energy: -160.849280 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -541.344615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.344615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.732241 (E_RNA) where: Base-Base interactions energy: -391.056 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.676 local terms energy: -149.999843 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -512.642252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.642252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.371904 (E_RNA) where: Base-Base interactions energy: -372.374 where: short stacking energy: -146.934 Base-Backbone interact. energy: -1.567 local terms energy: -139.430767 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -37.836 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: 192 Temperature: 1.150000 Total energy: -524.897839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.897839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.636739 (E_RNA) where: Base-Base interactions energy: -385.739 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.391 local terms energy: -139.506595 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -486.632354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.632354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.613513 (E_RNA) where: Base-Base interactions energy: -367.616 where: short stacking energy: -134.558 Base-Backbone interact. energy: -0.818 local terms energy: -119.179437 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.981 (S_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: 192 Temperature: 1.250000 Total energy: -484.175361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.175361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.309426 (E_RNA) where: Base-Base interactions energy: -358.136 where: short stacking energy: -137.680 Base-Backbone interact. energy: -2.689 local terms energy: -127.484647 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -445.858991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.858991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.652881 (E_RNA) where: Base-Base interactions energy: -327.652 where: short stacking energy: -125.365 Base-Backbone interact. energy: 0.571 local terms energy: -121.678723 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -327.368801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.368801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.956212 (E_RNA) where: Base-Base interactions energy: -239.434 where: short stacking energy: -87.878 Base-Backbone interact. energy: 1.945 local terms energy: -103.482018 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 13.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -573.419173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.419173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.461307 (E_RNA) where: Base-Base interactions energy: -413.564 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.618 local terms energy: -159.278797 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -47.168 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: 193 Temperature: 0.950000 Total energy: -575.517988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.517988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.776150 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.216 local terms energy: -165.218174 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -564.592856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.592856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.784118 (E_RNA) where: Base-Base interactions energy: -406.720 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.003 local terms energy: -158.060835 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -526.588888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.588888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.243319 (E_RNA) where: Base-Base interactions energy: -385.762 where: short stacking energy: -136.007 Base-Backbone interact. energy: 0.109 local terms energy: -141.590336 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -38.258 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: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -520.995993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.995993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.220566 (E_RNA) where: Base-Base interactions energy: -384.672 where: short stacking energy: -146.396 Base-Backbone interact. energy: -0.783 local terms energy: -135.766333 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -35.484 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: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -497.349423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.349423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.635950 (E_RNA) where: Base-Base interactions energy: -366.671 where: short stacking energy: -141.254 Base-Backbone interact. energy: -0.822 local terms energy: -131.142843 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -502.370074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.370074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.821379 (E_RNA) where: Base-Base interactions energy: -365.927 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.035 local terms energy: -136.859381 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -472.525804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.525804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.672716 (E_RNA) where: Base-Base interactions energy: -332.353 where: short stacking energy: -131.919 Base-Backbone interact. energy: -1.216 local terms energy: -142.103616 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -436.540367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.540367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.077591 (E_RNA) where: Base-Base interactions energy: -316.137 where: short stacking energy: -114.261 Base-Backbone interact. energy: -1.135 local terms energy: -121.805418 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -336.237048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.237048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.435143 (E_RNA) where: Base-Base interactions energy: -250.211 where: short stacking energy: -94.925 Base-Backbone interact. energy: 0.207 local terms energy: -97.031907 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 10.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -582.150902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.399103 (E_RNA) where: Base-Base interactions energy: -419.731 where: short stacking energy: -171.657 Base-Backbone interact. energy: -0.075 local terms energy: -162.942500 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -580.138672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.138672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.367022 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.079 local terms energy: -159.768363 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -51.285 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -564.282202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.282202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.579200 (E_RNA) where: Base-Base interactions energy: -409.699 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.001 local terms energy: -155.435449 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -524.584575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.584575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.229528 (E_RNA) where: Base-Base interactions energy: -383.807 where: short stacking energy: -151.183 Base-Backbone interact. energy: -0.756 local terms energy: -140.666115 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -38.889 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: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -513.776033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.776033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.278871 (E_RNA) where: Base-Base interactions energy: -383.498 where: short stacking energy: -146.527 Base-Backbone interact. energy: -1.662 local terms energy: -129.118805 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -38.941 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: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -508.648128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.648128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.679785 (E_RNA) where: Base-Base interactions energy: -376.369 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.689 local terms energy: -134.077787 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -506.866430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.866430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.093751 (E_RNA) where: Base-Base interactions energy: -385.310 where: short stacking energy: -138.951 Base-Backbone interact. energy: 2.445 local terms energy: -124.228404 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -33.663 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: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -459.304069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.304069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.953243 (E_RNA) where: Base-Base interactions energy: -335.027 where: short stacking energy: -123.200 Base-Backbone interact. energy: 0.562 local terms energy: -128.488861 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -435.904739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.904739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.007276 (E_RNA) where: Base-Base interactions energy: -313.035 where: short stacking energy: -113.155 Base-Backbone interact. energy: 0.317 local terms energy: -129.288770 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -33.927 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: 194 Temperature: 1.350000 Total energy: -329.172536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.172536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.082177 (E_RNA) where: Base-Base interactions energy: -221.064 where: short stacking energy: -85.350 Base-Backbone interact. energy: -0.163 local terms energy: -122.901273 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 14.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -578.680576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.680576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.157690 (E_RNA) where: Base-Base interactions energy: -414.729 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.001 local terms energy: -164.427272 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -559.986037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.986037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.152320 (E_RNA) where: Base-Base interactions energy: -400.094 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.381 local terms energy: -159.677576 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -46.480 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: 195 Temperature: 1.000000 Total energy: -563.859573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.859573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.550258 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.046 local terms energy: -155.540587 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -48.271 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: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -535.199428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.199428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.050074 (E_RNA) where: Base-Base interactions energy: -390.241 where: short stacking energy: -149.583 Base-Backbone interact. energy: -2.027 local terms energy: -143.781558 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -41.045 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: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -522.017195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.017195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.377478 (E_RNA) where: Base-Base interactions energy: -385.920 where: short stacking energy: -139.099 Base-Backbone interact. energy: -0.802 local terms energy: -136.328928 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -517.768577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.768577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.166186 (E_RNA) where: Base-Base interactions energy: -379.877 where: short stacking energy: -143.852 Base-Backbone interact. energy: 1.278 local terms energy: -139.567052 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -495.138409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.138409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.714157 (E_RNA) where: Base-Base interactions energy: -370.402 where: short stacking energy: -131.126 Base-Backbone interact. energy: -0.134 local terms energy: -125.178168 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -33.771 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: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -450.181790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.181790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.753816 (E_RNA) where: Base-Base interactions energy: -344.787 where: short stacking energy: -127.001 Base-Backbone interact. energy: -0.738 local terms energy: -105.228353 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -36.367 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: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -452.146782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.146782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.951859 (E_RNA) where: Base-Base interactions energy: -337.350 where: short stacking energy: -121.647 Base-Backbone interact. energy: 0.338 local terms energy: -119.940120 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -344.059842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.059842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.027929 (E_RNA) where: Base-Base interactions energy: -251.463 where: short stacking energy: -99.231 Base-Backbone interact. energy: 0.204 local terms energy: -107.078368 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 12.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -594.074344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.074344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.145099 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.021 local terms energy: -176.974205 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -577.729188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.729188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.887598 (E_RNA) where: Base-Base interactions energy: -408.941 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.000 local terms energy: -168.945963 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -47.638 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -572.127853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.127853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.270163 (E_RNA) where: Base-Base interactions energy: -411.308 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.166 local terms energy: -160.796723 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -50.346 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: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -527.786426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.786426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.727120 (E_RNA) where: Base-Base interactions energy: -388.147 where: short stacking energy: -147.459 Base-Backbone interact. energy: 2.483 local terms energy: -143.063506 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -42.089 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: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -508.039848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.039848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.310703 (E_RNA) where: Base-Base interactions energy: -372.884 where: short stacking energy: -130.532 Base-Backbone interact. energy: 1.285 local terms energy: -136.711617 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -32.612 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: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -505.662926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.662926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.026635 (E_RNA) where: Base-Base interactions energy: -381.096 where: short stacking energy: -146.174 Base-Backbone interact. energy: 1.903 local terms energy: -127.834079 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -458.395495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.395495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.862433 (E_RNA) where: Base-Base interactions energy: -344.229 where: short stacking energy: -130.089 Base-Backbone interact. energy: -1.132 local terms energy: -114.579580 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -487.637729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.637729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.924649 (E_RNA) where: Base-Base interactions energy: -343.210 where: short stacking energy: -127.059 Base-Backbone interact. energy: -0.678 local terms energy: -145.036545 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -470.918987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.918987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.789805 (E_RNA) where: Base-Base interactions energy: -338.170 where: short stacking energy: -133.197 Base-Backbone interact. energy: 3.811 local terms energy: -140.431363 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -333.199300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.199300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.270265 (E_RNA) where: Base-Base interactions energy: -246.514 where: short stacking energy: -93.026 Base-Backbone interact. energy: 4.456 local terms energy: -107.212659 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 16.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -577.141757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.141757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.352066 (E_RNA) where: Base-Base interactions energy: -410.246 where: short stacking energy: -153.727 Base-Backbone interact. energy: 0.091 local terms energy: -168.030300 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -577.626334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.626334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.701223 (E_RNA) where: Base-Base interactions energy: -416.084 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.003 local terms energy: -161.613795 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -568.832501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.832501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.273453 (E_RNA) where: Base-Base interactions energy: -406.179 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.000 local terms energy: -163.094422 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -513.755195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.755195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.788581 (E_RNA) where: Base-Base interactions energy: -375.006 where: short stacking energy: -140.263 Base-Backbone interact. energy: -0.600 local terms energy: -139.182197 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -37.706 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: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -517.068282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.068282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.475667 (E_RNA) where: Base-Base interactions energy: -381.336 where: short stacking energy: -143.992 Base-Backbone interact. energy: -0.031 local terms energy: -136.108425 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -473.918215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.918215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.016274 (E_RNA) where: Base-Base interactions energy: -338.956 where: short stacking energy: -131.081 Base-Backbone interact. energy: -1.050 local terms energy: -135.501063 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -493.821089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.821089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.507245 (E_RNA) where: Base-Base interactions energy: -364.409 where: short stacking energy: -143.784 Base-Backbone interact. energy: -1.273 local terms energy: -129.825714 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -491.980955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.980955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.787331 (E_RNA) where: Base-Base interactions energy: -364.088 where: short stacking energy: -135.741 Base-Backbone interact. energy: 1.430 local terms energy: -130.129412 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -36.526 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -486.610290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.610290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.822322 (E_RNA) where: Base-Base interactions energy: -355.532 where: short stacking energy: -134.431 Base-Backbone interact. energy: -1.722 local terms energy: -133.568059 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 4.212 (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: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -356.752173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.752173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.281561 (E_RNA) where: Base-Base interactions energy: -265.586 where: short stacking energy: -89.199 Base-Backbone interact. energy: -0.540 local terms energy: -97.155888 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -21.140 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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -573.858854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.858854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.975102 (E_RNA) where: Base-Base interactions energy: -407.832 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.469 local terms energy: -165.674035 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.855 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: 198 Temperature: 0.950000 Total energy: -573.060714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.060714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.165326 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.044 local terms energy: -145.895606 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -571.442266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.442266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.628739 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.002 local terms energy: -171.701853 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -522.286892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.286892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.843152 (E_RNA) where: Base-Base interactions energy: -376.587 where: short stacking energy: -141.946 Base-Backbone interact. energy: 0.951 local terms energy: -147.207191 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -36.522 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: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -510.727545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.727545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.122841 (E_RNA) where: Base-Base interactions energy: -371.980 where: short stacking energy: -135.706 Base-Backbone interact. energy: -2.549 local terms energy: -136.593605 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -38.441 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: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -487.649775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.649775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.358823 (E_RNA) where: Base-Base interactions energy: -363.109 where: short stacking energy: -129.475 Base-Backbone interact. energy: 1.058 local terms energy: -127.344614 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -493.776996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.776996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.620017 (E_RNA) where: Base-Base interactions energy: -357.403 where: short stacking energy: -137.701 Base-Backbone interact. energy: -0.548 local terms energy: -137.707761 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -494.878530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.878530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.115813 (E_RNA) where: Base-Base interactions energy: -357.625 where: short stacking energy: -127.736 Base-Backbone interact. energy: -1.899 local terms energy: -136.591763 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -475.595811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.595811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.203635 (E_RNA) where: Base-Base interactions energy: -349.762 where: short stacking energy: -128.890 Base-Backbone interact. energy: -0.709 local terms energy: -125.732251 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -37.232 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: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -369.262234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.262234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.053076 (E_RNA) where: Base-Base interactions energy: -267.186 where: short stacking energy: -99.313 Base-Backbone interact. energy: -0.147 local terms energy: -108.720221 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 6.791 (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: 199 Temperature: 0.900000 Total energy: -578.326894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.326894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433542 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.001 local terms energy: -163.370265 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -573.965894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.965894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.644055 (E_RNA) where: Base-Base interactions energy: -417.450 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.122 local terms energy: -158.017686 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -564.569231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.569231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854921 (E_RNA) where: Base-Base interactions energy: -407.333 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.063 local terms energy: -157.872424 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -519.493699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.493699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.839770 (E_RNA) where: Base-Base interactions energy: -375.680 where: short stacking energy: -137.124 Base-Backbone interact. energy: 0.141 local terms energy: -144.300704 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -37.682 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: 199 Temperature: 1.100000 Total energy: -506.835334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.835334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.248529 (E_RNA) where: Base-Base interactions energy: -379.223 where: short stacking energy: -138.869 Base-Backbone interact. energy: 0.297 local terms energy: -128.322839 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -35.981 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: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -510.933927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.933927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.296559 (E_RNA) where: Base-Base interactions energy: -377.270 where: short stacking energy: -140.556 Base-Backbone interact. energy: -0.139 local terms energy: -133.887535 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -36.153 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: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -480.402533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.402533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.130373 (E_RNA) where: Base-Base interactions energy: -359.219 where: short stacking energy: -132.031 Base-Backbone interact. energy: 0.345 local terms energy: -122.255872 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -483.422624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.422624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.195792 (E_RNA) where: Base-Base interactions energy: -366.207 where: short stacking energy: -135.887 Base-Backbone interact. energy: 1.174 local terms energy: -119.434147 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -475.430375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.430375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.430247 (E_RNA) where: Base-Base interactions energy: -354.378 where: short stacking energy: -130.354 Base-Backbone interact. energy: -1.018 local terms energy: -121.034319 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -383.697126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.697126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.226149 (E_RNA) where: Base-Base interactions energy: -296.248 where: short stacking energy: -111.985 Base-Backbone interact. energy: 0.208 local terms energy: -92.185700 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -9.677 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 4.529 (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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -574.501931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.501931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.858587 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.043 local terms energy: -163.301167 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -572.194715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.194715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.431511 (E_RNA) where: Base-Base interactions energy: -413.115 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.001 local terms energy: -159.315808 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -48.549 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: 200 Temperature: 1.000000 Total energy: -558.210507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.210507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.908511 (E_RNA) where: Base-Base interactions energy: -407.724 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.002 local terms energy: -153.841505 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -514.505123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.505123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.159324 (E_RNA) where: Base-Base interactions energy: -369.769 where: short stacking energy: -136.375 Base-Backbone interact. energy: -0.190 local terms energy: -145.199772 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -34.518 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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -523.015154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.015154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.539208 (E_RNA) where: Base-Base interactions energy: -378.096 where: short stacking energy: -144.111 Base-Backbone interact. energy: -1.244 local terms energy: -144.198845 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -34.995 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: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -492.958143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.958143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.141303 (E_RNA) where: Base-Base interactions energy: -360.740 where: short stacking energy: -132.767 Base-Backbone interact. energy: -0.025 local terms energy: -134.376788 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -497.072200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.072200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.574000 (E_RNA) where: Base-Base interactions energy: -368.853 where: short stacking energy: -137.184 Base-Backbone interact. energy: 1.025 local terms energy: -129.746083 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -32.178 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: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -458.641413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.641413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.587991 (E_RNA) where: Base-Base interactions energy: -331.934 where: short stacking energy: -134.294 Base-Backbone interact. energy: -0.236 local terms energy: -132.169563 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -455.108076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.108076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.438959 (E_RNA) where: Base-Base interactions energy: -333.238 where: short stacking energy: -117.269 Base-Backbone interact. energy: -1.410 local terms energy: -120.791583 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -396.168754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.168754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.811655 (E_RNA) where: Base-Base interactions energy: -292.321 where: short stacking energy: -107.983 Base-Backbone interact. energy: -1.628 local terms energy: -106.862582 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -574.021339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.021339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.357574 (E_RNA) where: Base-Base interactions energy: -414.703 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.001 local terms energy: -159.653465 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -49.033 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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -569.485709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.485709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.852437 (E_RNA) where: Base-Base interactions energy: -403.583 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.651 local terms energy: -167.460392 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -554.983485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.983485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.094427 (E_RNA) where: Base-Base interactions energy: -394.919 where: short stacking energy: -149.356 Base-Backbone interact. energy: -0.000 local terms energy: -160.903867 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.111 (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: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -543.426947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.426947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.734173 (E_RNA) where: Base-Base interactions energy: -386.710 where: short stacking energy: -147.747 Base-Backbone interact. energy: 2.368 local terms energy: -159.391202 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -501.306321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.306321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.465452 (E_RNA) where: Base-Base interactions energy: -361.345 where: short stacking energy: -135.916 Base-Backbone interact. energy: 0.278 local terms energy: -140.399329 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -508.005444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.005444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.575315 (E_RNA) where: Base-Base interactions energy: -372.894 where: short stacking energy: -143.205 Base-Backbone interact. energy: 3.734 local terms energy: -139.414704 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -504.110141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.110141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.612007 (E_RNA) where: Base-Base interactions energy: -381.524 where: short stacking energy: -143.821 Base-Backbone interact. energy: 1.761 local terms energy: -124.848562 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -34.510 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: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -474.675601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.675601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.861934 (E_RNA) where: Base-Base interactions energy: -353.428 where: short stacking energy: -132.587 Base-Backbone interact. energy: 3.068 local terms energy: -126.053741 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -449.077623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.077623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.859307 (E_RNA) where: Base-Base interactions energy: -333.137 where: short stacking energy: -120.854 Base-Backbone interact. energy: 2.154 local terms energy: -118.875945 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -33.621 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -384.376591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.376591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.856589 (E_RNA) where: Base-Base interactions energy: -291.587 where: short stacking energy: -102.754 Base-Backbone interact. energy: -0.596 local terms energy: -101.897644 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: 9.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -573.401328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.401328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.644291 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.009 local terms energy: -161.460116 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -560.785412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.023836 (E_RNA) where: Base-Base interactions energy: -399.166 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.309 local terms energy: -161.548481 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -531.967593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.967593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.185487 (E_RNA) where: Base-Base interactions energy: -388.777 where: short stacking energy: -143.045 Base-Backbone interact. energy: -0.792 local terms energy: -142.616445 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -541.454521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.454521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.810903 (E_RNA) where: Base-Base interactions energy: -400.894 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.010 local terms energy: -141.626263 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -512.706063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.706063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.504281 (E_RNA) where: Base-Base interactions energy: -372.238 where: short stacking energy: -137.699 Base-Backbone interact. energy: 0.191 local terms energy: -141.458016 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -36.851 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: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -503.482213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.482213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.540595 (E_RNA) where: Base-Base interactions energy: -363.787 where: short stacking energy: -135.957 Base-Backbone interact. energy: 0.194 local terms energy: -140.946928 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -483.929905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.929905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.576374 (E_RNA) where: Base-Base interactions energy: -355.733 where: short stacking energy: -136.411 Base-Backbone interact. energy: -0.239 local terms energy: -128.820312 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.646 (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: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -498.989806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.989806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.302571 (E_RNA) where: Base-Base interactions energy: -378.951 where: short stacking energy: -140.287 Base-Backbone interact. energy: -0.519 local terms energy: -119.831957 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -397.290258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.290258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.765554 (E_RNA) where: Base-Base interactions energy: -289.665 where: short stacking energy: -106.599 Base-Backbone interact. energy: -0.150 local terms energy: -113.950450 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -447.682786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.682786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.036724 (E_RNA) where: Base-Base interactions energy: -325.657 where: short stacking energy: -123.314 Base-Backbone interact. energy: -0.661 local terms energy: -122.718680 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -576.271209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.271209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.293049 (E_RNA) where: Base-Base interactions energy: -417.192 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.221 local terms energy: -158.879405 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -545.999517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.999517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.326607 (E_RNA) where: Base-Base interactions energy: -396.213 where: short stacking energy: -152.105 Base-Backbone interact. energy: -0.863 local terms energy: -149.249690 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -572.061979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.061979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.246108 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.002 local terms energy: -152.811991 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -50.670 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: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -549.619837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.619837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.747949 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.004 local terms energy: -137.002878 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -504.461010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.461010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.919848 (E_RNA) where: Base-Base interactions energy: -375.785 where: short stacking energy: -136.186 Base-Backbone interact. energy: 3.079 local terms energy: -132.214107 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -33.460 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: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -498.077697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.077697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.173387 (E_RNA) where: Base-Base interactions energy: -366.755 where: short stacking energy: -140.285 Base-Backbone interact. energy: 3.377 local terms energy: -135.794599 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -523.991939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.991939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.164014 (E_RNA) where: Base-Base interactions energy: -376.970 where: short stacking energy: -145.196 Base-Backbone interact. energy: 1.034 local terms energy: -149.228545 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 1.172 (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: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -493.161431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.161431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.501888 (E_RNA) where: Base-Base interactions energy: -365.988 where: short stacking energy: -139.999 Base-Backbone interact. energy: 4.097 local terms energy: -131.610080 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -39.240 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: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -414.307012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.307012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.009022 (E_RNA) where: Base-Base interactions energy: -301.254 where: short stacking energy: -106.730 Base-Backbone interact. energy: 4.392 local terms energy: -122.146728 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -10.635 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -451.726708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.726708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.503441 (E_RNA) where: Base-Base interactions energy: -330.300 where: short stacking energy: -119.238 Base-Backbone interact. energy: -0.665 local terms energy: -121.684597 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -590.875733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.875733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.296199 (E_RNA) where: Base-Base interactions energy: -425.514 where: short stacking energy: -172.840 Base-Backbone interact. energy: -0.214 local terms energy: -165.567953 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -52.442 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: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -536.370968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.370968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.244784 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -141.066 Base-Backbone interact. energy: 2.321 local terms energy: -153.788295 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -559.612838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.612838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.363926 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.293 local terms energy: -156.371448 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -545.387313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.387313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.623337 (E_RNA) where: Base-Base interactions energy: -391.310 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.036 local terms energy: -154.278257 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -46.016 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: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -518.197967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.197967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.101808 (E_RNA) where: Base-Base interactions energy: -383.364 where: short stacking energy: -146.056 Base-Backbone interact. energy: 0.922 local terms energy: -136.659086 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -36.275 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: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -490.833446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.833446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.192212 (E_RNA) where: Base-Base interactions energy: -351.817 where: short stacking energy: -131.379 Base-Backbone interact. energy: -0.265 local terms energy: -141.109750 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -35.816 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: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -499.099402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.099402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.675069 (E_RNA) where: Base-Base interactions energy: -366.868 where: short stacking energy: -139.858 Base-Backbone interact. energy: -0.783 local terms energy: -132.023752 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -36.471 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: 204 Temperature: 1.250000 Total energy: -493.776075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.776075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.451000 (E_RNA) where: Base-Base interactions energy: -367.009 where: short stacking energy: -138.914 Base-Backbone interact. energy: -1.086 local terms energy: -126.356422 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -435.217865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.217865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.859848 (E_RNA) where: Base-Base interactions energy: -312.362 where: short stacking energy: -112.888 Base-Backbone interact. energy: 0.241 local terms energy: -128.220031 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -390.141409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.141409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.541790 (E_RNA) where: Base-Base interactions energy: -288.603 where: short stacking energy: -108.138 Base-Backbone interact. energy: -0.559 local terms energy: -108.379777 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -579.266637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.266637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.500151 (E_RNA) where: Base-Base interactions energy: -405.638 where: short stacking energy: -163.789 Base-Backbone interact. energy: -1.023 local terms energy: -174.302387 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -568.376711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.376711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.605456 (E_RNA) where: Base-Base interactions energy: -416.811 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.031 local terms energy: -151.763547 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -47.914 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: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -519.795338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.795338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.453186 (E_RNA) where: Base-Base interactions energy: -375.783 where: short stacking energy: -136.728 Base-Backbone interact. energy: -1.295 local terms energy: -143.375234 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -34.748 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: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -551.907559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.907559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.030602 (E_RNA) where: Base-Base interactions energy: -401.326 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.002 local terms energy: -151.672784 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -508.708069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.708069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.424897 (E_RNA) where: Base-Base interactions energy: -371.914 where: short stacking energy: -143.245 Base-Backbone interact. energy: 0.821 local terms energy: -139.331702 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -40.206 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: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -494.439501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.439501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.738356 (E_RNA) where: Base-Base interactions energy: -367.942 where: short stacking energy: -133.436 Base-Backbone interact. energy: 0.134 local terms energy: -126.930898 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -485.845447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.845447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.027223 (E_RNA) where: Base-Base interactions energy: -364.493 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.743 local terms energy: -124.791349 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -477.422876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.422876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.050737 (E_RNA) where: Base-Base interactions energy: -347.583 where: short stacking energy: -133.756 Base-Backbone interact. energy: -2.387 local terms energy: -129.080985 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -443.076416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.076416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.975760 (E_RNA) where: Base-Base interactions energy: -331.196 where: short stacking energy: -121.587 Base-Backbone interact. energy: -0.426 local terms energy: -115.353957 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -406.620588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.620588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.822994 (E_RNA) where: Base-Base interactions energy: -287.755 where: short stacking energy: -105.339 Base-Backbone interact. energy: 3.930 local terms energy: -126.259814 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -584.079283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.079283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.111557 (E_RNA) where: Base-Base interactions energy: -421.967 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.302 local terms energy: -161.842454 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -49.890 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: 206 Temperature: 0.950000 Total energy: -568.830929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.830929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.997759 (E_RNA) where: Base-Base interactions energy: -411.288 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.002 local terms energy: -157.707601 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -561.476799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.476799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.720203 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.020 local terms energy: -150.589368 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -523.505293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.505293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.151650 (E_RNA) where: Base-Base interactions energy: -378.583 where: short stacking energy: -142.621 Base-Backbone interact. energy: 4.163 local terms energy: -149.731011 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -514.830201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.830201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.458878 (E_RNA) where: Base-Base interactions energy: -380.484 where: short stacking energy: -146.133 Base-Backbone interact. energy: -0.779 local terms energy: -134.195421 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -34.630 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: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -492.178617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.178617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.561741 (E_RNA) where: Base-Base interactions energy: -362.472 where: short stacking energy: -133.661 Base-Backbone interact. energy: -0.734 local terms energy: -130.355993 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -494.700672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.700672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.130547 (E_RNA) where: Base-Base interactions energy: -363.611 where: short stacking energy: -135.191 Base-Backbone interact. energy: 2.886 local terms energy: -135.405560 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 1.430 (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: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -477.305563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.305563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.718204 (E_RNA) where: Base-Base interactions energy: -352.278 where: short stacking energy: -124.744 Base-Backbone interact. energy: -1.369 local terms energy: -125.285968 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -433.448306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.448306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.177667 (E_RNA) where: Base-Base interactions energy: -338.510 where: short stacking energy: -124.205 Base-Backbone interact. energy: 0.638 local terms energy: -96.305810 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -398.433589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.433589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.135779 (E_RNA) where: Base-Base interactions energy: -307.353 where: short stacking energy: -109.225 Base-Backbone interact. energy: -0.122 local terms energy: -95.893410 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -576.150032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.150032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.266859 (E_RNA) where: Base-Base interactions energy: -418.486 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.002 local terms energy: -157.779059 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -49.833 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: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -569.451149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.451149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.779477 (E_RNA) where: Base-Base interactions energy: -410.568 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.172 local terms energy: -159.038761 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -571.600591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.600591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.706062 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.056 local terms energy: -162.047188 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -515.163931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.163931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.848831 (E_RNA) where: Base-Base interactions energy: -372.075 where: short stacking energy: -137.241 Base-Backbone interact. energy: -0.448 local terms energy: -143.326569 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -520.189910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.189910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.186400 (E_RNA) where: Base-Base interactions energy: -380.317 where: short stacking energy: -142.699 Base-Backbone interact. energy: -0.227 local terms energy: -140.642727 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -35.740 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: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -494.058833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.058833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.169072 (E_RNA) where: Base-Base interactions energy: -360.455 where: short stacking energy: -126.764 Base-Backbone interact. energy: -1.508 local terms energy: -133.205880 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -35.522 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: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -494.703004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.703004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.264289 (E_RNA) where: Base-Base interactions energy: -368.759 where: short stacking energy: -132.567 Base-Backbone interact. energy: 0.933 local terms energy: -127.438324 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -474.697440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.697440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.996122 (E_RNA) where: Base-Base interactions energy: -351.945 where: short stacking energy: -122.910 Base-Backbone interact. energy: -0.313 local terms energy: -124.738607 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -451.441135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.441135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.704562 (E_RNA) where: Base-Base interactions energy: -320.530 where: short stacking energy: -125.719 Base-Backbone interact. energy: -0.563 local terms energy: -134.612163 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -32.731 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: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -390.726747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.726747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.559651 (E_RNA) where: Base-Base interactions energy: -293.755 where: short stacking energy: -89.740 Base-Backbone interact. energy: -1.672 local terms energy: -102.132125 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -583.727451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.727451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925637 (E_RNA) where: Base-Base interactions energy: -423.228 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.041 local terms energy: -160.656219 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -47.557 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: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -579.367259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.367259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.437840 (E_RNA) where: Base-Base interactions energy: -415.855 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.717 local terms energy: -164.377726 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -560.337438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.337438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.407652 (E_RNA) where: Base-Base interactions energy: -402.701 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.241 local terms energy: -158.087587 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -512.353289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.353289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.763919 (E_RNA) where: Base-Base interactions energy: -383.926 where: short stacking energy: -145.423 Base-Backbone interact. energy: 0.225 local terms energy: -129.062684 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -34.218 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: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -512.560107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.560107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.199553 (E_RNA) where: Base-Base interactions energy: -375.626 where: short stacking energy: -138.642 Base-Backbone interact. energy: -0.592 local terms energy: -136.982186 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -36.631 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: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -504.352841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.352841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.000626 (E_RNA) where: Base-Base interactions energy: -363.400 where: short stacking energy: -140.205 Base-Backbone interact. energy: 6.472 local terms energy: -149.072653 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 1.648 (S_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: 208 Temperature: 1.200000 Total energy: -485.997653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.997653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.869862 (E_RNA) where: Base-Base interactions energy: -361.209 where: short stacking energy: -135.135 Base-Backbone interact. energy: 4.760 local terms energy: -131.421480 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -38.599 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: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -469.853031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.853031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.293536 (E_RNA) where: Base-Base interactions energy: -346.884 where: short stacking energy: -131.919 Base-Backbone interact. energy: -0.281 local terms energy: -126.128886 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -441.619823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.619823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.147853 (E_RNA) where: Base-Base interactions energy: -330.467 where: short stacking energy: -117.743 Base-Backbone interact. energy: 1.716 local terms energy: -114.474039 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -363.565147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.565147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.548017 (E_RNA) where: Base-Base interactions energy: -267.020 where: short stacking energy: -99.190 Base-Backbone interact. energy: -0.062 local terms energy: -105.465755 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 8.983 (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: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -582.269437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.269437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.455095 (E_RNA) where: Base-Base interactions energy: -416.582 where: short stacking energy: -171.771 Base-Backbone interact. energy: -0.013 local terms energy: -165.860139 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -566.582577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.582577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.779720 (E_RNA) where: Base-Base interactions energy: -405.172 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.007 local terms energy: -162.213178 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -558.355319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.355319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.824946 (E_RNA) where: Base-Base interactions energy: -402.975 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.179 local terms energy: -155.671153 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -534.347174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.347174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.381095 (E_RNA) where: Base-Base interactions energy: -379.527 where: short stacking energy: -148.688 Base-Backbone interact. energy: -0.609 local terms energy: -155.245265 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -511.602275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.602275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.341088 (E_RNA) where: Base-Base interactions energy: -371.388 where: short stacking energy: -144.298 Base-Backbone interact. energy: 3.169 local terms energy: -144.122647 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -496.394225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.394225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.306838 (E_RNA) where: Base-Base interactions energy: -368.514 where: short stacking energy: -136.222 Base-Backbone interact. energy: -1.523 local terms energy: -127.269578 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -491.014899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.014899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.519343 (E_RNA) where: Base-Base interactions energy: -347.200 where: short stacking energy: -129.166 Base-Backbone interact. energy: -1.221 local terms energy: -143.099181 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -494.819269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.819269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.369862 (E_RNA) where: Base-Base interactions energy: -377.646 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.535 local terms energy: -117.188422 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -37.582 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: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -432.496255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.496255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.050643 (E_RNA) where: Base-Base interactions energy: -327.984 where: short stacking energy: -124.687 Base-Backbone interact. energy: 3.316 local terms energy: -109.382224 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -28.163 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: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -379.059168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.059168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.392876 (E_RNA) where: Base-Base interactions energy: -288.589 where: short stacking energy: -99.487 Base-Backbone interact. energy: -0.800 local terms energy: -95.275227 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -580.267227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.267227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.436565 (E_RNA) where: Base-Base interactions energy: -415.151 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.001 local terms energy: -165.284851 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -570.978600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.978600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340497 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -171.866 Base-Backbone interact. energy: -0.174 local terms energy: -149.200279 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -51.047 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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -566.605237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.605237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.871034 (E_RNA) where: Base-Base interactions energy: -412.526 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.006 local terms energy: -154.408812 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -530.823404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.823404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.304023 (E_RNA) where: Base-Base interactions energy: -391.923 where: short stacking energy: -148.706 Base-Backbone interact. energy: 1.661 local terms energy: -141.041959 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -500.896908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.896908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.250451 (E_RNA) where: Base-Base interactions energy: -364.669 where: short stacking energy: -136.503 Base-Backbone interact. energy: -2.085 local terms energy: -134.495701 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -499.195780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.195780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.844299 (E_RNA) where: Base-Base interactions energy: -363.694 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.249 local terms energy: -135.901681 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -38.843 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: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -492.918312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.918312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.080580 (E_RNA) where: Base-Base interactions energy: -364.067 where: short stacking energy: -132.562 Base-Backbone interact. energy: -2.155 local terms energy: -127.858270 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -34.384 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: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -451.673888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.673888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.848735 (E_RNA) where: Base-Base interactions energy: -328.011 where: short stacking energy: -125.299 Base-Backbone interact. energy: -0.665 local terms energy: -127.172195 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -439.117885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.117885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.425866 (E_RNA) where: Base-Base interactions energy: -315.171 where: short stacking energy: -126.519 Base-Backbone interact. energy: -0.462 local terms energy: -128.063876 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -374.005412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.005412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.522898 (E_RNA) where: Base-Base interactions energy: -272.752 where: short stacking energy: -91.933 Base-Backbone interact. energy: -0.167 local terms energy: -104.603930 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -584.292134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.292134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548632 (E_RNA) where: Base-Base interactions energy: -417.891 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.001 local terms energy: -167.907210 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -558.810850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.810850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.069969 (E_RNA) where: Base-Base interactions energy: -408.215 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.005 local terms energy: -151.237407 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -559.574946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.574946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.060799 (E_RNA) where: Base-Base interactions energy: -411.675 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.002 local terms energy: -148.383917 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -535.436085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.436085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.969686 (E_RNA) where: Base-Base interactions energy: -392.468 where: short stacking energy: -146.412 Base-Backbone interact. energy: -1.533 local terms energy: -141.968865 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -518.366952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.366952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.825933 (E_RNA) where: Base-Base interactions energy: -371.849 where: short stacking energy: -141.064 Base-Backbone interact. energy: 0.236 local terms energy: -147.213180 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -37.996 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: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -513.831489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.831489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.637519 (E_RNA) where: Base-Base interactions energy: -381.193 where: short stacking energy: -140.374 Base-Backbone interact. energy: 7.060 local terms energy: -140.504602 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -490.711833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.711833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.562614 (E_RNA) where: Base-Base interactions energy: -359.515 where: short stacking energy: -134.085 Base-Backbone interact. energy: 6.726 local terms energy: -139.240535 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -464.457108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.457108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.425070 (E_RNA) where: Base-Base interactions energy: -350.213 where: short stacking energy: -124.573 Base-Backbone interact. energy: 5.104 local terms energy: -123.316460 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -424.602629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.602629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.486987 (E_RNA) where: Base-Base interactions energy: -312.548 where: short stacking energy: -115.295 Base-Backbone interact. energy: 0.428 local terms energy: -116.366883 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -28.692 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -380.611597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.611597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.441065 (E_RNA) where: Base-Base interactions energy: -284.084 where: short stacking energy: -109.415 Base-Backbone interact. energy: 2.794 local terms energy: -104.150280 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -21.464 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -583.500570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.500570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.762811 (E_RNA) where: Base-Base interactions energy: -413.438 where: short stacking energy: -164.451 Base-Backbone interact. energy: 0.793 local terms energy: -171.118310 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -49.338 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -562.592833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.592833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.046458 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.404 local terms energy: -158.199915 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -551.386979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.386979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.615411 (E_RNA) where: Base-Base interactions energy: -391.722 where: short stacking energy: -148.450 Base-Backbone interact. energy: -0.011 local terms energy: -159.882317 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -44.965 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -524.478874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.478874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.103680 (E_RNA) where: Base-Base interactions energy: -389.692 where: short stacking energy: -144.716 Base-Backbone interact. energy: 0.905 local terms energy: -136.315949 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -513.650541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.650541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.301844 (E_RNA) where: Base-Base interactions energy: -379.138 where: short stacking energy: -142.129 Base-Backbone interact. energy: -1.612 local terms energy: -133.552004 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -37.156 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: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -505.958406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.958406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.755041 (E_RNA) where: Base-Base interactions energy: -358.117 where: short stacking energy: -135.689 Base-Backbone interact. energy: -1.650 local terms energy: -146.987595 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -483.732362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.732362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.791369 (E_RNA) where: Base-Base interactions energy: -354.913 where: short stacking energy: -135.419 Base-Backbone interact. energy: 1.725 local terms energy: -131.603404 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -35.957 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: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -475.606226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.606226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.480680 (E_RNA) where: Base-Base interactions energy: -349.929 where: short stacking energy: -140.455 Base-Backbone interact. energy: -0.920 local terms energy: -128.238874 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -445.928674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.928674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.320609 (E_RNA) where: Base-Base interactions energy: -333.536 where: short stacking energy: -127.664 Base-Backbone interact. energy: 1.427 local terms energy: -117.668173 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -375.764867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.764867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.883356 (E_RNA) where: Base-Base interactions energy: -267.688 where: short stacking energy: -99.316 Base-Backbone interact. energy: -1.868 local terms energy: -114.328077 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -573.768434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.768434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.824012 (E_RNA) where: Base-Base interactions energy: -411.206 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.002 local terms energy: -162.616619 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -569.702173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.702173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.919090 (E_RNA) where: Base-Base interactions energy: -410.501 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.003 local terms energy: -159.415108 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -563.140190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.140190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.443789 (E_RNA) where: Base-Base interactions energy: -404.618 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.014 local terms energy: -158.811726 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -50.780 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: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -536.987001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.987001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.420277 (E_RNA) where: Base-Base interactions energy: -388.306 where: short stacking energy: -148.073 Base-Backbone interact. energy: 0.120 local terms energy: -149.234514 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -39.225 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: 213 Temperature: 1.100000 Total energy: -523.122311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.122311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.881286 (E_RNA) where: Base-Base interactions energy: -388.830 where: short stacking energy: -149.812 Base-Backbone interact. energy: 0.534 local terms energy: -135.584567 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -506.666717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.666717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.076579 (E_RNA) where: Base-Base interactions energy: -376.260 where: short stacking energy: -132.074 Base-Backbone interact. energy: -1.125 local terms energy: -131.692089 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -494.721723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.721723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.704386 (E_RNA) where: Base-Base interactions energy: -356.798 where: short stacking energy: -132.584 Base-Backbone interact. energy: -0.536 local terms energy: -138.370152 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -36.361 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: 213 Temperature: 1.250000 Total energy: -492.237204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.237204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.553508 (E_RNA) where: Base-Base interactions energy: -379.156 where: short stacking energy: -138.428 Base-Backbone interact. energy: -0.450 local terms energy: -112.946880 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -439.591054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.591054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.992402 (E_RNA) where: Base-Base interactions energy: -326.174 where: short stacking energy: -128.524 Base-Backbone interact. energy: 2.058 local terms energy: -120.875893 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -396.859761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.859761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.481110 (E_RNA) where: Base-Base interactions energy: -302.678 where: short stacking energy: -115.810 Base-Backbone interact. energy: 0.254 local terms energy: -101.057080 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -571.092575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.092575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.354592 (E_RNA) where: Base-Base interactions energy: -419.739 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.101 local terms energy: -151.513736 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -47.737 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: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -579.373243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.373243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.448222 (E_RNA) where: Base-Base interactions energy: -412.980 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.092 local terms energy: -166.376394 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -551.015553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.015553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.333924 (E_RNA) where: Base-Base interactions energy: -402.508 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.012 local terms energy: -148.813943 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -47.849 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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -527.831754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.831754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.031490 (E_RNA) where: Base-Base interactions energy: -387.950 where: short stacking energy: -144.140 Base-Backbone interact. energy: -0.692 local terms energy: -139.389259 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -513.335201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.335201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.812496 (E_RNA) where: Base-Base interactions energy: -373.550 where: short stacking energy: -135.067 Base-Backbone interact. energy: -0.591 local terms energy: -139.671267 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -501.387445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.387445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.347685 (E_RNA) where: Base-Base interactions energy: -364.045 where: short stacking energy: -137.772 Base-Backbone interact. energy: 3.013 local terms energy: -141.407249 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -498.797258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.797258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.911849 (E_RNA) where: Base-Base interactions energy: -362.818 where: short stacking energy: -139.607 Base-Backbone interact. energy: 0.868 local terms energy: -137.961893 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -38.181 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: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -465.043402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.043402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.823196 (E_RNA) where: Base-Base interactions energy: -339.949 where: short stacking energy: -120.410 Base-Backbone interact. energy: -0.965 local terms energy: -124.908705 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -29.120 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -368.860774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.860774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.738026 (E_RNA) where: Base-Base interactions energy: -263.322 where: short stacking energy: -95.487 Base-Backbone interact. energy: 2.211 local terms energy: -113.627253 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -21.870 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -431.619210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.619210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.258650 (E_RNA) where: Base-Base interactions energy: -316.327 where: short stacking energy: -111.899 Base-Backbone interact. energy: -0.807 local terms energy: -117.124467 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -34.223 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: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -581.688992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.688992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.781995 (E_RNA) where: Base-Base interactions energy: -420.710 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.610 local terms energy: -160.545332 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -576.064612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.064612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249211 (E_RNA) where: Base-Base interactions energy: -414.614 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.001 local terms energy: -161.634450 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -566.186375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.186375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.400574 (E_RNA) where: Base-Base interactions energy: -415.857 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.042 local terms energy: -150.501363 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -516.953869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.953869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.494112 (E_RNA) where: Base-Base interactions energy: -383.379 where: short stacking energy: -135.151 Base-Backbone interact. energy: 0.250 local terms energy: -135.365082 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -514.138044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.138044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.490463 (E_RNA) where: Base-Base interactions energy: -370.969 where: short stacking energy: -136.586 Base-Backbone interact. energy: -1.234 local terms energy: -142.287416 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -38.103 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: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -513.721114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.721114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.123274 (E_RNA) where: Base-Base interactions energy: -372.326 where: short stacking energy: -141.163 Base-Backbone interact. energy: -0.435 local terms energy: -141.361968 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -36.366 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: 215 Temperature: 1.200000 Total energy: -498.227864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.227864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.220123 (E_RNA) where: Base-Base interactions energy: -372.446 where: short stacking energy: -135.520 Base-Backbone interact. energy: 0.163 local terms energy: -126.937411 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -36.794 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: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -388.151339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.151339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.874891 (E_RNA) where: Base-Base interactions energy: -297.688 where: short stacking energy: -124.232 Base-Backbone interact. energy: -0.481 local terms energy: -97.705974 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -459.088157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.088157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.325395 (E_RNA) where: Base-Base interactions energy: -341.825 where: short stacking energy: -127.755 Base-Backbone interact. energy: 0.954 local terms energy: -119.455158 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -31.785 Dist. restrs. and SS energy: 1.237 (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: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -441.512385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.512385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.038782 (E_RNA) where: Base-Base interactions energy: -312.179 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.443 local terms energy: -131.416698 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 2.526 (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: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -577.816521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.816521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.909813 (E_RNA) where: Base-Base interactions energy: -420.497 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.002 local terms energy: -157.411429 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -46.272 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: 216 Temperature: 0.950000 Total energy: -569.672228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.672228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.378561 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.032 local terms energy: -165.799195 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -566.984429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.984429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.107641 (E_RNA) where: Base-Base interactions energy: -407.438 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.006 local terms energy: -159.664095 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -50.584 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: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -521.696226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.696226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.068777 (E_RNA) where: Base-Base interactions energy: -377.997 where: short stacking energy: -136.254 Base-Backbone interact. energy: -1.097 local terms energy: -142.974995 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -37.838 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: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -503.511956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.511956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.479583 (E_RNA) where: Base-Base interactions energy: -367.042 where: short stacking energy: -141.444 Base-Backbone interact. energy: -0.574 local terms energy: -136.863953 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -37.833 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: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -495.028666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.028666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.393776 (E_RNA) where: Base-Base interactions energy: -356.534 where: short stacking energy: -126.444 Base-Backbone interact. energy: -0.454 local terms energy: -138.405191 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -454.328593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.328593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.203165 (E_RNA) where: Base-Base interactions energy: -335.026 where: short stacking energy: -118.893 Base-Backbone interact. energy: -0.181 local terms energy: -121.995496 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -392.660395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.660395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.074163 (E_RNA) where: Base-Base interactions energy: -276.073 where: short stacking energy: -109.576 Base-Backbone interact. energy: -0.431 local terms energy: -123.570031 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 7.414 (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: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -405.706671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.706671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.200861 (E_RNA) where: Base-Base interactions energy: -285.480 where: short stacking energy: -91.419 Base-Backbone interact. energy: 3.680 local terms energy: -124.400197 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -24.739 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -424.555117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.555117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.597744 (E_RNA) where: Base-Base interactions energy: -312.886 where: short stacking energy: -114.575 Base-Backbone interact. energy: 0.121 local terms energy: -117.832777 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -578.268537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.268537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.464168 (E_RNA) where: Base-Base interactions energy: -413.909 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.003 local terms energy: -164.551818 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -574.236737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.236737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614254 (E_RNA) where: Base-Base interactions energy: -410.660 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.239 local terms energy: -166.058791 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -555.340989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.340989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.778603 (E_RNA) where: Base-Base interactions energy: -407.492 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.123 local terms energy: -148.853792 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -530.068074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.068074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.863979 (E_RNA) where: Base-Base interactions energy: -396.188 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.723 local terms energy: -133.953520 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -521.128504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.128504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.557404 (E_RNA) where: Base-Base interactions energy: -382.926 where: short stacking energy: -148.849 Base-Backbone interact. energy: 1.056 local terms energy: -139.687583 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -38.523 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: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -495.685577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.685577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.367716 (E_RNA) where: Base-Base interactions energy: -364.030 where: short stacking energy: -133.205 Base-Backbone interact. energy: -1.724 local terms energy: -130.613218 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -36.066 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: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -435.470637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.470637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.208832 (E_RNA) where: Base-Base interactions energy: -314.497 where: short stacking energy: -109.952 Base-Backbone interact. energy: 1.440 local terms energy: -126.152085 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -388.145650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.145650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.224724 (E_RNA) where: Base-Base interactions energy: -275.447 where: short stacking energy: -98.225 Base-Backbone interact. energy: -0.512 local terms energy: -121.266575 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 9.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -425.823585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.823585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.012167 (E_RNA) where: Base-Base interactions energy: -310.646 where: short stacking energy: -118.322 Base-Backbone interact. energy: 2.916 local terms energy: -121.281791 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -427.055564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.055564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.632806 (E_RNA) where: Base-Base interactions energy: -322.437 where: short stacking energy: -129.093 Base-Backbone interact. energy: 2.205 local terms energy: -113.401312 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -577.310814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.310814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.353136 (E_RNA) where: Base-Base interactions energy: -409.792 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.001 local terms energy: -167.560146 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -52.660 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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -570.818232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.818232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.012489 (E_RNA) where: Base-Base interactions energy: -411.074 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.002 local terms energy: -159.936324 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -551.279550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.279550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.372240 (E_RNA) where: Base-Base interactions energy: -395.826 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.295 local terms energy: -156.492460 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 1.093 (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: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -534.370117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.370117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.945016 (E_RNA) where: Base-Base interactions energy: -384.092 where: short stacking energy: -152.836 Base-Backbone interact. energy: -1.053 local terms energy: -149.799643 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -38.125 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: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -510.281485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.281485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.515681 (E_RNA) where: Base-Base interactions energy: -383.064 where: short stacking energy: -145.761 Base-Backbone interact. energy: 0.164 local terms energy: -127.615561 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -36.710 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: 218 Temperature: 1.150000 Total energy: -502.915327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.915327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.245151 (E_RNA) where: Base-Base interactions energy: -371.817 where: short stacking energy: -132.266 Base-Backbone interact. energy: -0.334 local terms energy: -131.094569 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -446.780962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.780962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.985664 (E_RNA) where: Base-Base interactions energy: -328.131 where: short stacking energy: -120.097 Base-Backbone interact. energy: 0.693 local terms energy: -121.547448 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -380.231891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.231891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.635792 (E_RNA) where: Base-Base interactions energy: -269.910 where: short stacking energy: -106.319 Base-Backbone interact. energy: -0.267 local terms energy: -118.458672 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 8.404 (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: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -436.965714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.965714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.849701 (E_RNA) where: Base-Base interactions energy: -317.709 where: short stacking energy: -117.034 Base-Backbone interact. energy: 1.589 local terms energy: -123.729559 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -435.843397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.843397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.371270 (E_RNA) where: Base-Base interactions energy: -318.968 where: short stacking energy: -112.310 Base-Backbone interact. energy: -0.779 local terms energy: -123.623897 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -581.019841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.019841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.221837 (E_RNA) where: Base-Base interactions energy: -413.213 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.001 local terms energy: -168.007453 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -48.639 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: 219 Temperature: 0.950000 Total energy: -564.764362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.764362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.885086 (E_RNA) where: Base-Base interactions energy: -407.202 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.012 local terms energy: -158.527353 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -557.767582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.767582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.253040 (E_RNA) where: Base-Base interactions energy: -410.746 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.161 local terms energy: -147.346227 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -518.038668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.038668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.242840 (E_RNA) where: Base-Base interactions energy: -384.730 where: short stacking energy: -145.247 Base-Backbone interact. energy: -0.826 local terms energy: -132.687281 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -507.056621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.056621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.854787 (E_RNA) where: Base-Base interactions energy: -367.457 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.840 local terms energy: -139.557693 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -39.017 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: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -495.883214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.883214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.226470 (E_RNA) where: Base-Base interactions energy: -365.440 where: short stacking energy: -129.361 Base-Backbone interact. energy: -0.432 local terms energy: -130.354303 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -470.588342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.588342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.798414 (E_RNA) where: Base-Base interactions energy: -347.334 where: short stacking energy: -127.004 Base-Backbone interact. energy: -0.168 local terms energy: -125.296645 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 2.210 (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: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -442.012432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.012432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.716134 (E_RNA) where: Base-Base interactions energy: -318.239 where: short stacking energy: -119.951 Base-Backbone interact. energy: 3.993 local terms energy: -131.470340 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -376.659034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.659034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.735019 (E_RNA) where: Base-Base interactions energy: -275.788 where: short stacking energy: -101.998 Base-Backbone interact. energy: 0.038 local terms energy: -113.985435 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 13.076 (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: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -422.243154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.243154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.268119 (E_RNA) where: Base-Base interactions energy: -319.805 where: short stacking energy: -123.799 Base-Backbone interact. energy: 3.814 local terms energy: -115.541732 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 8.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -585.832080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.832080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.076211 (E_RNA) where: Base-Base interactions energy: -422.205 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.001 local terms energy: -163.870253 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.171 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: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -569.018952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.018952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.063918 (E_RNA) where: Base-Base interactions energy: -407.372 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.043 local terms energy: -161.708949 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -560.457912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.457912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.810976 (E_RNA) where: Base-Base interactions energy: -410.005 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.003 local terms energy: -150.802590 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -524.627138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.627138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.217847 (E_RNA) where: Base-Base interactions energy: -389.117 where: short stacking energy: -141.730 Base-Backbone interact. energy: -1.160 local terms energy: -135.160232 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -511.902858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.902858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.104169 (E_RNA) where: Base-Base interactions energy: -382.046 where: short stacking energy: -150.668 Base-Backbone interact. energy: 0.108 local terms energy: -130.165972 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -486.791180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.791180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.120766 (E_RNA) where: Base-Base interactions energy: -356.033 where: short stacking energy: -130.743 Base-Backbone interact. energy: 2.016 local terms energy: -133.275207 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -455.413929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.413929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.926543 (E_RNA) where: Base-Base interactions energy: -331.745 where: short stacking energy: -123.566 Base-Backbone interact. energy: -0.493 local terms energy: -124.688400 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 1.513 (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: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -429.535400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.535400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.067086 (E_RNA) where: Base-Base interactions energy: -327.994 where: short stacking energy: -122.698 Base-Backbone interact. energy: 5.413 local terms energy: -110.486265 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -450.573063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.573063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.793536 (E_RNA) where: Base-Base interactions energy: -328.257 where: short stacking energy: -117.009 Base-Backbone interact. energy: 1.306 local terms energy: -128.843058 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -344.498406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.498406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.179458 (E_RNA) where: Base-Base interactions energy: -249.564 where: short stacking energy: -94.806 Base-Backbone interact. energy: -0.320 local terms energy: -106.294799 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 11.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -582.934227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.934227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.104377 (E_RNA) where: Base-Base interactions energy: -422.886 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.001 local terms energy: -160.216581 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.829 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: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -574.087699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.087699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.207201 (E_RNA) where: Base-Base interactions energy: -407.593 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.603 local terms energy: -166.011006 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -552.688376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.688376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.015851 (E_RNA) where: Base-Base interactions energy: -396.148 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.013 local terms energy: -156.855103 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -509.236703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.236703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.279378 (E_RNA) where: Base-Base interactions energy: -374.466 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.231 local terms energy: -135.582218 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -516.286598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.286598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.550623 (E_RNA) where: Base-Base interactions energy: -379.999 where: short stacking energy: -143.276 Base-Backbone interact. energy: 0.150 local terms energy: -137.700908 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -456.206808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.206808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.335986 (E_RNA) where: Base-Base interactions energy: -328.864 where: short stacking energy: -128.197 Base-Backbone interact. energy: 2.198 local terms energy: -137.670354 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -487.564065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.564065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.636761 (E_RNA) where: Base-Base interactions energy: -355.401 where: short stacking energy: -133.073 Base-Backbone interact. energy: 3.702 local terms energy: -136.937690 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -488.812368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.812368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.708562 (E_RNA) where: Base-Base interactions energy: -359.041 where: short stacking energy: -128.973 Base-Backbone interact. energy: 0.308 local terms energy: -131.976100 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 1.896 (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: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -429.312247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.312247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.235447 (E_RNA) where: Base-Base interactions energy: -316.821 where: short stacking energy: -112.327 Base-Backbone interact. energy: 6.742 local terms energy: -125.156473 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 5.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -352.753675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.753675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.479458 (E_RNA) where: Base-Base interactions energy: -243.202 where: short stacking energy: -88.071 Base-Backbone interact. energy: 0.041 local terms energy: -125.318848 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 15.726 (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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -583.838650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.838650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.441152 (E_RNA) where: Base-Base interactions energy: -420.181 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.006 local terms energy: -164.253688 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -46.954 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: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -563.462401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.462401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.024450 (E_RNA) where: Base-Base interactions energy: -404.226 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.123 local terms energy: -159.675127 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -566.159581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.159581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.451176 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.013 local terms energy: -160.895021 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -45.623 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: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -515.027255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.027255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.331670 (E_RNA) where: Base-Base interactions energy: -377.673 where: short stacking energy: -135.843 Base-Backbone interact. energy: 0.158 local terms energy: -137.816099 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -528.966762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.966762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.479656 (E_RNA) where: Base-Base interactions energy: -395.534 where: short stacking energy: -144.953 Base-Backbone interact. energy: 1.801 local terms energy: -135.747102 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -34.595 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: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -483.147984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.147984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.551573 (E_RNA) where: Base-Base interactions energy: -355.609 where: short stacking energy: -127.663 Base-Backbone interact. energy: 0.843 local terms energy: -128.785861 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -479.161741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.161741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.522487 (E_RNA) where: Base-Base interactions energy: -352.445 where: short stacking energy: -128.179 Base-Backbone interact. energy: 1.382 local terms energy: -131.459190 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 3.361 (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: 222 Temperature: 1.250000 Total energy: -489.705843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.705843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.490564 (E_RNA) where: Base-Base interactions energy: -357.375 where: short stacking energy: -135.156 Base-Backbone interact. energy: -0.514 local terms energy: -133.601723 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 1.785 (S_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: 222 Temperature: 1.300000 Total energy: -415.491732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.491732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.250000 (E_RNA) where: Base-Base interactions energy: -307.809 where: short stacking energy: -115.892 Base-Backbone interact. energy: -0.589 local terms energy: -114.852775 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 7.758 (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: 222 Temperature: 1.350000 Total energy: -314.123739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.123739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.721877 (E_RNA) where: Base-Base interactions energy: -238.416 where: short stacking energy: -77.791 Base-Backbone interact. energy: 2.141 local terms energy: -87.639662 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -578.445200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.445200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.596488 (E_RNA) where: Base-Base interactions energy: -420.170 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.579 local terms energy: -157.847523 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -51.559 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: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -569.626888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.626888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.830658 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.243 local terms energy: -159.290955 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -47.222 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: 223 Temperature: 1.000000 Total energy: -566.553593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.553593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.044343 (E_RNA) where: Base-Base interactions energy: -402.280 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.281 local terms energy: -164.483380 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -49.559 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: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -534.953268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.953268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.173732 (E_RNA) where: Base-Base interactions energy: -392.320 where: short stacking energy: -147.783 Base-Backbone interact. energy: 1.268 local terms energy: -144.121682 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -38.078 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: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -524.920341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.920341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.313469 (E_RNA) where: Base-Base interactions energy: -386.216 where: short stacking energy: -149.278 Base-Backbone interact. energy: -0.256 local terms energy: -138.841708 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -467.508500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.508500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.060013 (E_RNA) where: Base-Base interactions energy: -344.627 where: short stacking energy: -124.832 Base-Backbone interact. energy: -2.531 local terms energy: -120.902489 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -35.447 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -488.017307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.017307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.853015 (E_RNA) where: Base-Base interactions energy: -350.178 where: short stacking energy: -137.783 Base-Backbone interact. energy: 0.124 local terms energy: -139.799211 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -38.744 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: 223 Temperature: 1.250000 Total energy: -478.110492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.110492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.609748 (E_RNA) where: Base-Base interactions energy: -354.651 where: short stacking energy: -140.291 Base-Backbone interact. energy: 0.569 local terms energy: -126.100340 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -400.358962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.358962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.253363 (E_RNA) where: Base-Base interactions energy: -301.867 where: short stacking energy: -106.184 Base-Backbone interact. energy: -0.440 local terms energy: -107.946610 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 9.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -323.707698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.707698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.352809 (E_RNA) where: Base-Base interactions energy: -229.584 where: short stacking energy: -89.650 Base-Backbone interact. energy: -0.266 local terms energy: -107.502669 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 13.645 (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: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -576.084790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.084790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.445197 (E_RNA) where: Base-Base interactions energy: -412.808 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.002 local terms energy: -163.634879 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -575.112699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.112699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.332527 (E_RNA) where: Base-Base interactions energy: -418.759 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.009 local terms energy: -156.564008 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -47.157 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: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -566.130803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.130803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.413723 (E_RNA) where: Base-Base interactions energy: -407.508 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.003 local terms energy: -158.903558 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -527.697164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.697164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.379288 (E_RNA) where: Base-Base interactions energy: -387.055 where: short stacking energy: -147.088 Base-Backbone interact. energy: -0.949 local terms energy: -140.375016 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -40.244 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: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -521.195485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.195485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.469653 (E_RNA) where: Base-Base interactions energy: -373.476 where: short stacking energy: -135.547 Base-Backbone interact. energy: 0.768 local terms energy: -148.760991 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -488.977323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.977323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.551510 (E_RNA) where: Base-Base interactions energy: -346.084 where: short stacking energy: -125.994 Base-Backbone interact. energy: 0.467 local terms energy: -145.934479 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -488.496663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.496663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.654498 (E_RNA) where: Base-Base interactions energy: -357.270 where: short stacking energy: -122.294 Base-Backbone interact. energy: 1.965 local terms energy: -134.349296 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -474.834190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.834190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.224705 (E_RNA) where: Base-Base interactions energy: -344.017 where: short stacking energy: -127.647 Base-Backbone interact. energy: -0.720 local terms energy: -131.487047 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 1.391 (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: 224 Temperature: 1.300000 Total energy: -347.351854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.351854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.975953 (E_RNA) where: Base-Base interactions energy: -253.478 where: short stacking energy: -94.561 Base-Backbone interact. energy: 0.029 local terms energy: -105.526545 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 11.624 (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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -409.656301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.656301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.089522 (E_RNA) where: Base-Base interactions energy: -314.438 where: short stacking energy: -114.955 Base-Backbone interact. energy: 3.712 local terms energy: -107.363841 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -577.696298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.696298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.281787 (E_RNA) where: Base-Base interactions energy: -413.400 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.004 local terms energy: -164.877734 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -50.135 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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -570.441707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.441707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.843001 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.256 local terms energy: -156.021932 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -569.640793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.640793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.158804 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.213 local terms energy: -167.137623 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -48.517 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: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -528.230225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.230225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.770798 (E_RNA) where: Base-Base interactions energy: -376.249 where: short stacking energy: -139.716 Base-Backbone interact. energy: -0.605 local terms energy: -151.917494 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -35.949 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: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -513.489248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.489248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.757069 (E_RNA) where: Base-Base interactions energy: -377.982 where: short stacking energy: -141.102 Base-Backbone interact. energy: -1.186 local terms energy: -135.588828 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -508.436527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.436527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.982755 (E_RNA) where: Base-Base interactions energy: -375.159 where: short stacking energy: -142.932 Base-Backbone interact. energy: -1.111 local terms energy: -133.713128 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -479.008268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.008268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.925352 (E_RNA) where: Base-Base interactions energy: -359.830 where: short stacking energy: -133.316 Base-Backbone interact. energy: -0.195 local terms energy: -119.901004 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -469.186829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.186829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.873222 (E_RNA) where: Base-Base interactions energy: -343.964 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.061 local terms energy: -127.847698 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -33.003 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: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -327.605705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.605705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.477352 (E_RNA) where: Base-Base interactions energy: -237.923 where: short stacking energy: -89.225 Base-Backbone interact. energy: 1.994 local terms energy: -96.547888 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 4.872 (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: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -415.624965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.624965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.173828 (E_RNA) where: Base-Base interactions energy: -305.061 where: short stacking energy: -114.687 Base-Backbone interact. energy: 1.393 local terms energy: -115.505845 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -567.938547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.938547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.018831 (E_RNA) where: Base-Base interactions energy: -413.219 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.007 local terms energy: -154.792347 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -569.141876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.141876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.513277 (E_RNA) where: Base-Base interactions energy: -407.797 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.239 local terms energy: -161.477631 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -564.595638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.595638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.775683 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.277 local terms energy: -155.463926 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -535.323311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.323311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.751548 (E_RNA) where: Base-Base interactions energy: -396.034 where: short stacking energy: -148.147 Base-Backbone interact. energy: 0.944 local terms energy: -140.661267 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -501.845831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.845831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.497195 (E_RNA) where: Base-Base interactions energy: -364.011 where: short stacking energy: -130.978 Base-Backbone interact. energy: -0.478 local terms energy: -138.008635 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -34.511 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: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -489.866444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.866444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.955719 (E_RNA) where: Base-Base interactions energy: -360.319 where: short stacking energy: -133.101 Base-Backbone interact. energy: -1.160 local terms energy: -129.476846 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -494.337117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.337117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.380182 (E_RNA) where: Base-Base interactions energy: -361.250 where: short stacking energy: -138.971 Base-Backbone interact. energy: -0.170 local terms energy: -133.960859 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -476.639075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.639075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.135548 (E_RNA) where: Base-Base interactions energy: -349.029 where: short stacking energy: -133.476 Base-Backbone interact. energy: -0.751 local terms energy: -127.355366 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -425.844930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.844930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.115207 (E_RNA) where: Base-Base interactions energy: -320.734 where: short stacking energy: -122.932 Base-Backbone interact. energy: 1.484 local terms energy: -112.865617 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -321.938916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.938916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.043646 (E_RNA) where: Base-Base interactions energy: -234.639 where: short stacking energy: -86.115 Base-Backbone interact. energy: 0.993 local terms energy: -98.397254 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 10.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -580.103218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.103218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.243341 (E_RNA) where: Base-Base interactions energy: -414.627 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.001 local terms energy: -165.616223 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -568.201326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.201326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.380523 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.054 local terms energy: -156.377967 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -47.644 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: 227 Temperature: 1.000000 Total energy: -560.390744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.390744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.797981 (E_RNA) where: Base-Base interactions energy: -400.027 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.305 local terms energy: -160.465422 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.002 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: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -524.319938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.319938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.205129 (E_RNA) where: Base-Base interactions energy: -386.519 where: short stacking energy: -150.092 Base-Backbone interact. energy: -1.024 local terms energy: -139.113999 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -522.081328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.081328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.896941 (E_RNA) where: Base-Base interactions energy: -388.320 where: short stacking energy: -143.806 Base-Backbone interact. energy: -1.358 local terms energy: -133.218581 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -33.617 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: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -501.251440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.251440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.911727 (E_RNA) where: Base-Base interactions energy: -363.467 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.596 local terms energy: -137.848854 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -471.875413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.875413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.893825 (E_RNA) where: Base-Base interactions energy: -347.707 where: short stacking energy: -123.812 Base-Backbone interact. energy: 0.587 local terms energy: -125.773890 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -28.958 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: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -454.303069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.303069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.967677 (E_RNA) where: Base-Base interactions energy: -329.391 where: short stacking energy: -121.751 Base-Backbone interact. energy: 0.408 local terms energy: -128.984499 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -33.258 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: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -452.847053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.847053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.391317 (E_RNA) where: Base-Base interactions energy: -339.026 where: short stacking energy: -125.338 Base-Backbone interact. energy: -0.250 local terms energy: -120.917653 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -344.465114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.465114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.489292 (E_RNA) where: Base-Base interactions energy: -253.254 where: short stacking energy: -88.052 Base-Backbone interact. energy: -0.729 local terms energy: -101.506233 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -14.655 Dist. restrs. and SS energy: 11.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -583.514718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.514718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.627084 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.023 local terms energy: -164.975804 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -576.606755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.606755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.721253 (E_RNA) where: Base-Base interactions energy: -416.675 where: short stacking energy: -170.660 Base-Backbone interact. energy: -0.041 local terms energy: -160.260281 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -531.729685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.729685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.910304 (E_RNA) where: Base-Base interactions energy: -385.454 where: short stacking energy: -145.132 Base-Backbone interact. energy: -0.193 local terms energy: -148.263052 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -41.176 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: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -551.491355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.491355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.574950 (E_RNA) where: Base-Base interactions energy: -400.882 where: short stacking energy: -153.707 Base-Backbone interact. energy: -0.042 local terms energy: -150.650778 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -43.919 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -521.934479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.934479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.337233 (E_RNA) where: Base-Base interactions energy: -383.229 where: short stacking energy: -142.496 Base-Backbone interact. energy: 0.135 local terms energy: -139.242720 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -511.064643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.064643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.749210 (E_RNA) where: Base-Base interactions energy: -373.593 where: short stacking energy: -139.865 Base-Backbone interact. energy: 0.117 local terms energy: -138.273556 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -33.736 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: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -440.305320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.305320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.899127 (E_RNA) where: Base-Base interactions energy: -329.938 where: short stacking energy: -114.049 Base-Backbone interact. energy: -0.749 local terms energy: -110.211793 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -29.097 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: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -468.934717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.934717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.488661 (E_RNA) where: Base-Base interactions energy: -344.781 where: short stacking energy: -126.336 Base-Backbone interact. energy: -1.416 local terms energy: -126.047266 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -462.330900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.330900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.432988 (E_RNA) where: Base-Base interactions energy: -343.639 where: short stacking energy: -126.664 Base-Backbone interact. energy: 0.596 local terms energy: -122.420615 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -314.066928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.066928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.979613 (E_RNA) where: Base-Base interactions energy: -231.180 where: short stacking energy: -84.261 Base-Backbone interact. energy: -1.877 local terms energy: -93.922915 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 12.913 (S_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: 229 Temperature: 0.900000 Total energy: -582.656674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.656674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.732586 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.001 local terms energy: -172.616505 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -572.318659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.318659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.833875 (E_RNA) where: Base-Base interactions energy: -409.078 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.042 local terms energy: -163.714104 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -46.537 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: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -543.232371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.232371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.532063 (E_RNA) where: Base-Base interactions energy: -395.271 where: short stacking energy: -152.446 Base-Backbone interact. energy: -1.364 local terms energy: -146.897132 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -549.004762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.004762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.127223 (E_RNA) where: Base-Base interactions energy: -399.266 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.076 local terms energy: -149.785135 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -495.708303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.708303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.383148 (E_RNA) where: Base-Base interactions energy: -353.929 where: short stacking energy: -124.033 Base-Backbone interact. energy: -1.196 local terms energy: -141.257854 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -510.688822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.688822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.981942 (E_RNA) where: Base-Base interactions energy: -371.594 where: short stacking energy: -132.752 Base-Backbone interact. energy: 1.885 local terms energy: -142.272647 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -427.743827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.743827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.112271 (E_RNA) where: Base-Base interactions energy: -324.599 where: short stacking energy: -127.215 Base-Backbone interact. energy: -0.133 local terms energy: -107.379847 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -489.892945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.892945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.673764 (E_RNA) where: Base-Base interactions energy: -360.855 where: short stacking energy: -135.375 Base-Backbone interact. energy: 0.662 local terms energy: -130.480425 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -31.896 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: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -475.334400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.334400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.179446 (E_RNA) where: Base-Base interactions energy: -344.447 where: short stacking energy: -137.304 Base-Backbone interact. energy: 0.571 local terms energy: -133.303334 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -299.426494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.426494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.380099 (E_RNA) where: Base-Base interactions energy: -219.819 where: short stacking energy: -77.194 Base-Backbone interact. energy: -0.493 local terms energy: -98.068565 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -14.441 Dist. restrs. and SS energy: 18.954 (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: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -577.977360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.977360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.275020 (E_RNA) where: Base-Base interactions energy: -421.175 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.042 local terms energy: -157.058342 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -589.852828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.852828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.906917 (E_RNA) where: Base-Base interactions energy: -416.470 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.005 local terms energy: -173.432261 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -52.632 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -559.981339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.981339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.265423 (E_RNA) where: Base-Base interactions energy: -405.915 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.084 local terms energy: -154.266965 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -47.286 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: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -532.103384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.103384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.911639 (E_RNA) where: Base-Base interactions energy: -383.981 where: short stacking energy: -146.212 Base-Backbone interact. energy: 0.975 local terms energy: -149.905344 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -36.696 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: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -504.655265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.655265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.772857 (E_RNA) where: Base-Base interactions energy: -370.956 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.133 local terms energy: -134.684203 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -34.740 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: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -488.351242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.351242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.679149 (E_RNA) where: Base-Base interactions energy: -353.022 where: short stacking energy: -126.875 Base-Backbone interact. energy: -0.580 local terms energy: -137.077017 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -492.837577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.837577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.263999 (E_RNA) where: Base-Base interactions energy: -366.108 where: short stacking energy: -132.525 Base-Backbone interact. energy: 2.685 local terms energy: -130.840446 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -451.962981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.962981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.985614 (E_RNA) where: Base-Base interactions energy: -329.267 where: short stacking energy: -120.510 Base-Backbone interact. energy: -0.201 local terms energy: -123.517588 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -460.110823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.110823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.071891 (E_RNA) where: Base-Base interactions energy: -325.780 where: short stacking energy: -121.775 Base-Backbone interact. energy: -0.321 local terms energy: -137.971085 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -325.000856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.000856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.502222 (E_RNA) where: Base-Base interactions energy: -232.605 where: short stacking energy: -96.048 Base-Backbone interact. energy: -0.494 local terms energy: -109.403121 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 17.501 (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: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -584.686332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.686332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723793 (E_RNA) where: Base-Base interactions energy: -419.111 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.037 local terms energy: -165.575771 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -569.303312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.303312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.443711 (E_RNA) where: Base-Base interactions energy: -415.486 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.123 local terms energy: -153.835118 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -571.243112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.243112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.730291 (E_RNA) where: Base-Base interactions energy: -405.011 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.265 local terms energy: -166.454129 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -48.197 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: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -536.281941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.281941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.129645 (E_RNA) where: Base-Base interactions energy: -393.615 where: short stacking energy: -146.446 Base-Backbone interact. energy: -1.952 local terms energy: -141.562940 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -497.811266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.811266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.019125 (E_RNA) where: Base-Base interactions energy: -368.448 where: short stacking energy: -141.152 Base-Backbone interact. energy: -1.600 local terms energy: -132.971642 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -489.974531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.974531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.528369 (E_RNA) where: Base-Base interactions energy: -368.798 where: short stacking energy: -139.969 Base-Backbone interact. energy: -0.179 local terms energy: -121.551301 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -31.575 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: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -472.176043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.176043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.971575 (E_RNA) where: Base-Base interactions energy: -364.703 where: short stacking energy: -135.405 Base-Backbone interact. energy: -0.129 local terms energy: -108.138954 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -462.275314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.275314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.339925 (E_RNA) where: Base-Base interactions energy: -337.836 where: short stacking energy: -122.209 Base-Backbone interact. energy: -0.560 local terms energy: -128.943910 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -442.691963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.691963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.628883 (E_RNA) where: Base-Base interactions energy: -320.699 where: short stacking energy: -127.455 Base-Backbone interact. energy: -0.335 local terms energy: -125.594503 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -315.353405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.353405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.456614 (E_RNA) where: Base-Base interactions energy: -227.602 where: short stacking energy: -80.446 Base-Backbone interact. energy: 1.381 local terms energy: -99.235880 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 10.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -585.210550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.210550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.254202 (E_RNA) where: Base-Base interactions energy: -416.772 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.004 local terms energy: -168.477599 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.094 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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -562.251803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.251803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.369590 (E_RNA) where: Base-Base interactions energy: -403.071 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.042 local terms energy: -159.257204 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -50.913 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: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -545.069019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.069019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.920938 (E_RNA) where: Base-Base interactions energy: -392.442 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.660 local terms energy: -154.053251 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -558.769046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.769046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.100957 (E_RNA) where: Base-Base interactions energy: -396.912 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.005 local terms energy: -162.183509 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -485.746709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.746709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.924223 (E_RNA) where: Base-Base interactions energy: -354.932 where: short stacking energy: -131.507 Base-Backbone interact. energy: 1.694 local terms energy: -134.685635 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -481.259845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.259845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.143886 (E_RNA) where: Base-Base interactions energy: -356.691 where: short stacking energy: -135.498 Base-Backbone interact. energy: 0.891 local terms energy: -127.343975 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 1.884 (S_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: -484.416640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.416640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.236100 (E_RNA) where: Base-Base interactions energy: -360.545 where: short stacking energy: -129.440 Base-Backbone interact. energy: -0.965 local terms energy: -123.725753 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -468.480143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.480143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.947263 (E_RNA) where: Base-Base interactions energy: -353.439 where: short stacking energy: -132.306 Base-Backbone interact. energy: 6.135 local terms energy: -121.642576 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -33.194 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: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -442.879183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.879183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.336848 (E_RNA) where: Base-Base interactions energy: -324.841 where: short stacking energy: -112.064 Base-Backbone interact. energy: -0.223 local terms energy: -119.272104 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -310.917948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.917948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.821271 (E_RNA) where: Base-Base interactions energy: -206.494 where: short stacking energy: -75.603 Base-Backbone interact. energy: -1.166 local terms energy: -116.161269 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 12.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -580.549982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.549982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.930407 (E_RNA) where: Base-Base interactions energy: -419.160 where: short stacking energy: -173.822 Base-Backbone interact. energy: -0.007 local terms energy: -161.763867 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -50.797 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: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -560.327128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.327128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.480836 (E_RNA) where: Base-Base interactions energy: -406.246 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.054 local terms energy: -154.180330 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -533.415226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.415226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.420557 (E_RNA) where: Base-Base interactions energy: -390.846 where: short stacking energy: -150.759 Base-Backbone interact. energy: -1.071 local terms energy: -142.997044 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -554.474565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.474565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.047292 (E_RNA) where: Base-Base interactions energy: -397.998 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.344 local terms energy: -157.170722 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -509.733186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.733186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.724365 (E_RNA) where: Base-Base interactions energy: -372.488 where: short stacking energy: -133.559 Base-Backbone interact. energy: 0.033 local terms energy: -138.269751 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -491.208732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.208732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.487448 (E_RNA) where: Base-Base interactions energy: -365.372 where: short stacking energy: -136.036 Base-Backbone interact. energy: 0.045 local terms energy: -126.160408 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -501.806075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.806075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.568508 (E_RNA) where: Base-Base interactions energy: -367.205 where: short stacking energy: -131.123 Base-Backbone interact. energy: 1.891 local terms energy: -137.254165 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -475.435935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.435935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.006827 (E_RNA) where: Base-Base interactions energy: -349.205 where: short stacking energy: -131.372 Base-Backbone interact. energy: 0.900 local terms energy: -131.701494 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -450.567490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.567490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.110228 (E_RNA) where: Base-Base interactions energy: -325.192 where: short stacking energy: -125.472 Base-Backbone interact. energy: -0.345 local terms energy: -130.574025 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -321.089818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.089818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.803752 (E_RNA) where: Base-Base interactions energy: -247.546 where: short stacking energy: -96.498 Base-Backbone interact. energy: -0.386 local terms energy: -88.980981 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -10.748 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -4.168 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 14.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -554.558948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.558948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.807131 (E_RNA) where: Base-Base interactions energy: -396.288 where: short stacking energy: -153.688 Base-Backbone interact. energy: -0.045 local terms energy: -158.474050 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -581.310471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.310471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.412322 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.001 local terms energy: -168.762815 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -50.380 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: -565.051578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.051578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.178322 (E_RNA) where: Base-Base interactions energy: -409.100 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.008 local terms energy: -156.071084 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -47.330 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: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -530.123928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.123928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.991598 (E_RNA) where: Base-Base interactions energy: -383.229 where: short stacking energy: -147.046 Base-Backbone interact. energy: 1.704 local terms energy: -149.466798 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -532.366358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.366358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.433861 (E_RNA) where: Base-Base interactions energy: -392.912 where: short stacking energy: -153.087 Base-Backbone interact. energy: 0.943 local terms energy: -140.464248 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -496.161736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.161736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.980162 (E_RNA) where: Base-Base interactions energy: -359.266 where: short stacking energy: -132.226 Base-Backbone interact. energy: 2.335 local terms energy: -141.048950 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -35.164 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: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -480.081677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.081677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.428102 (E_RNA) where: Base-Base interactions energy: -343.081 where: short stacking energy: -123.916 Base-Backbone interact. energy: 0.186 local terms energy: -143.557251 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -464.446748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.446748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.105100 (E_RNA) where: Base-Base interactions energy: -341.273 where: short stacking energy: -130.436 Base-Backbone interact. energy: -0.718 local terms energy: -123.114247 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -34.390 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: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -429.184319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.184319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.333844 (E_RNA) where: Base-Base interactions energy: -323.188 where: short stacking energy: -114.970 Base-Backbone interact. energy: -0.111 local terms energy: -109.034652 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 3.150 (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: 234 Temperature: 1.350000 Total energy: -318.001302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.001302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.482889 (E_RNA) where: Base-Base interactions energy: -232.168 where: short stacking energy: -90.773 Base-Backbone interact. energy: -0.041 local terms energy: -100.273416 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 14.482 (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: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -571.912130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.912130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.201093 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.069 local terms energy: -159.391017 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -580.119383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.119383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.230956 (E_RNA) where: Base-Base interactions energy: -415.216 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.179 local terms energy: -164.835705 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -569.201883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.201883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.404223 (E_RNA) where: Base-Base interactions energy: -416.640 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.002 local terms energy: -152.762867 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -51.229 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: 235 Temperature: 1.050000 Total energy: -536.644416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.644416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.856393 (E_RNA) where: Base-Base interactions energy: -392.769 where: short stacking energy: -147.106 Base-Backbone interact. energy: -1.655 local terms energy: -142.432549 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -510.651356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.651356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.168985 (E_RNA) where: Base-Base interactions energy: -368.976 where: short stacking energy: -134.003 Base-Backbone interact. energy: -2.333 local terms energy: -139.859126 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -463.471847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.471847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.403019 (E_RNA) where: Base-Base interactions energy: -335.515 where: short stacking energy: -124.073 Base-Backbone interact. energy: 0.252 local terms energy: -132.139859 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -501.000493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.000493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.828335 (E_RNA) where: Base-Base interactions energy: -369.533 where: short stacking energy: -137.004 Base-Backbone interact. energy: -0.869 local terms energy: -131.426055 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -37.491 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: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -467.196819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.196819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.577197 (E_RNA) where: Base-Base interactions energy: -342.923 where: short stacking energy: -130.643 Base-Backbone interact. energy: 1.371 local terms energy: -127.025524 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -440.617545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.617545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.580147 (E_RNA) where: Base-Base interactions energy: -324.777 where: short stacking energy: -120.875 Base-Backbone interact. energy: -1.896 local terms energy: -115.906514 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -309.890020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.890020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.805443 (E_RNA) where: Base-Base interactions energy: -234.721 where: short stacking energy: -76.884 Base-Backbone interact. energy: 0.963 local terms energy: -85.047773 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 8.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -582.261244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.261244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.515483 (E_RNA) where: Base-Base interactions energy: -417.272 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.001 local terms energy: -165.242176 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -562.422849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.422849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.578176 (E_RNA) where: Base-Base interactions energy: -406.681 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.005 local terms energy: -155.891974 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -48.288 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: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -561.050308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.050308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.545801 (E_RNA) where: Base-Base interactions energy: -407.405 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.004 local terms energy: -154.136304 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -46.672 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: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -528.858760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.858760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.364676 (E_RNA) where: Base-Base interactions energy: -379.314 where: short stacking energy: -145.265 Base-Backbone interact. energy: -0.756 local terms energy: -149.694764 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -499.757475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.757475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.838990 (E_RNA) where: Base-Base interactions energy: -368.438 where: short stacking energy: -138.693 Base-Backbone interact. energy: -0.570 local terms energy: -135.620638 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.790 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -478.851055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.851055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.802639 (E_RNA) where: Base-Base interactions energy: -351.991 where: short stacking energy: -133.142 Base-Backbone interact. energy: 1.299 local terms energy: -132.569649 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -467.895655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.895655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.398701 (E_RNA) where: Base-Base interactions energy: -341.327 where: short stacking energy: -125.697 Base-Backbone interact. energy: 0.931 local terms energy: -129.003330 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -479.846986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.846986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.809035 (E_RNA) where: Base-Base interactions energy: -350.038 where: short stacking energy: -138.514 Base-Backbone interact. energy: -0.575 local terms energy: -132.196144 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -481.594952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.594952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.368465 (E_RNA) where: Base-Base interactions energy: -351.741 where: short stacking energy: -126.772 Base-Backbone interact. energy: -0.514 local terms energy: -130.112751 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -339.382671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.382671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.047400 (E_RNA) where: Base-Base interactions energy: -244.547 where: short stacking energy: -87.397 Base-Backbone interact. energy: -0.128 local terms energy: -101.886323 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -589.591506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.591506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.643726 (E_RNA) where: Base-Base interactions energy: -417.116 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.212 local terms energy: -172.315694 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -52.695 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: 237 Temperature: 0.950000 Total energy: -565.731243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.731243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.867588 (E_RNA) where: Base-Base interactions energy: -409.751 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.020 local terms energy: -156.096935 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -566.657484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.657484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.824292 (E_RNA) where: Base-Base interactions energy: -411.471 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.187 local terms energy: -155.166322 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -522.838358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.838358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.868339 (E_RNA) where: Base-Base interactions energy: -389.814 where: short stacking energy: -146.395 Base-Backbone interact. energy: 2.012 local terms energy: -139.176826 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -526.315331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.315331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.736346 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -146.104 Base-Backbone interact. energy: 1.199 local terms energy: -141.011456 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -38.115 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: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -480.696520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.696520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.697564 (E_RNA) where: Base-Base interactions energy: -355.693 where: short stacking energy: -128.735 Base-Backbone interact. energy: 2.106 local terms energy: -129.110686 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -453.015938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.015938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.553941 (E_RNA) where: Base-Base interactions energy: -330.770 where: short stacking energy: -128.595 Base-Backbone interact. energy: 0.637 local terms energy: -126.421228 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -476.782170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.782170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.789543 (E_RNA) where: Base-Base interactions energy: -351.301 where: short stacking energy: -125.539 Base-Backbone interact. energy: 0.682 local terms energy: -127.170841 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -457.726277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.726277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.665617 (E_RNA) where: Base-Base interactions energy: -340.037 where: short stacking energy: -124.026 Base-Backbone interact. energy: -1.004 local terms energy: -117.624120 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -28.927 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: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -375.253705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.253705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.527615 (E_RNA) where: Base-Base interactions energy: -275.656 where: short stacking energy: -99.619 Base-Backbone interact. energy: 2.492 local terms energy: -108.009843 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -581.545906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.644436 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.041 local terms energy: -156.134543 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -47.773 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: 238 Temperature: 0.950000 Total energy: -568.757938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.757938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.968301 (E_RNA) where: Base-Base interactions energy: -410.066 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.008 local terms energy: -158.893880 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -561.288576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.288576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.541216 (E_RNA) where: Base-Base interactions energy: -406.669 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.202 local terms energy: -154.670289 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -520.376151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.376151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.302065 (E_RNA) where: Base-Base interactions energy: -375.765 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.031 local terms energy: -145.506323 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -40.496 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -523.961057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.961057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.863389 (E_RNA) where: Base-Base interactions energy: -396.671 where: short stacking energy: -148.421 Base-Backbone interact. energy: 0.260 local terms energy: -128.452465 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -39.567 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: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -489.765422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.765422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.441338 (E_RNA) where: Base-Base interactions energy: -366.498 where: short stacking energy: -138.155 Base-Backbone interact. energy: 3.921 local terms energy: -127.864817 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -36.386 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: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -475.522201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.522201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.966966 (E_RNA) where: Base-Base interactions energy: -353.482 where: short stacking energy: -129.768 Base-Backbone interact. energy: -1.044 local terms energy: -121.441151 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -452.645304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.645304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.288711 (E_RNA) where: Base-Base interactions energy: -336.123 where: short stacking energy: -124.541 Base-Backbone interact. energy: -1.300 local terms energy: -116.865845 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -30.910 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: 238 Temperature: 1.300000 Total energy: -462.716301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.716301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.774197 (E_RNA) where: Base-Base interactions energy: -342.021 where: short stacking energy: -134.263 Base-Backbone interact. energy: -1.471 local terms energy: -121.282531 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -381.682949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.682949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.510335 (E_RNA) where: Base-Base interactions energy: -277.042 where: short stacking energy: -110.673 Base-Backbone interact. energy: -0.774 local terms energy: -111.484782 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -582.223687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.223687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.511678 (E_RNA) where: Base-Base interactions energy: -417.739 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.001 local terms energy: -164.772437 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -569.820552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.820552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.148175 (E_RNA) where: Base-Base interactions energy: -407.658 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.001 local terms energy: -162.488923 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -565.092529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.092529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274990 (E_RNA) where: Base-Base interactions energy: -410.444 where: short stacking energy: -164.134 Base-Backbone interact. energy: -1.079 local terms energy: -153.751867 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.431 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -526.121450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.121450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.476676 (E_RNA) where: Base-Base interactions energy: -388.576 where: short stacking energy: -151.502 Base-Backbone interact. energy: -0.057 local terms energy: -138.844228 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 1.355 (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: 239 Temperature: 1.100000 Total energy: -504.479888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.479888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.246937 (E_RNA) where: Base-Base interactions energy: -368.235 where: short stacking energy: -137.256 Base-Backbone interact. energy: -1.142 local terms energy: -137.849287 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -493.851858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.851858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.885928 (E_RNA) where: Base-Base interactions energy: -355.737 where: short stacking energy: -132.053 Base-Backbone interact. energy: -0.444 local terms energy: -138.705152 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -476.558957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.558957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.306650 (E_RNA) where: Base-Base interactions energy: -347.139 where: short stacking energy: -124.141 Base-Backbone interact. energy: -0.593 local terms energy: -129.575443 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -481.157102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.157102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.883166 (E_RNA) where: Base-Base interactions energy: -354.521 where: short stacking energy: -130.292 Base-Backbone interact. energy: -1.048 local terms energy: -128.314453 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -430.085536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.085536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.074173 (E_RNA) where: Base-Base interactions energy: -316.400 where: short stacking energy: -110.195 Base-Backbone interact. energy: 3.820 local terms energy: -118.494414 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -339.406018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.406018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.470562 (E_RNA) where: Base-Base interactions energy: -251.306 where: short stacking energy: -105.000 Base-Backbone interact. energy: 7.845 local terms energy: -103.476100 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -583.814091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.121197 (E_RNA) where: Base-Base interactions energy: -418.072 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.005 local terms energy: -166.044515 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -51.548 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: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -567.751003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.751003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.265559 (E_RNA) where: Base-Base interactions energy: -405.980 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.302 local terms energy: -162.062486 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.515 (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: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -566.617523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.617523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.308305 (E_RNA) where: Base-Base interactions energy: -409.725 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.001 local terms energy: -157.582170 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -51.534 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: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -522.949953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.949953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.499617 (E_RNA) where: Base-Base interactions energy: -378.116 where: short stacking energy: -138.287 Base-Backbone interact. energy: -0.109 local terms energy: -145.274387 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -516.273273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.273273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.901807 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -130.382 Base-Backbone interact. energy: 1.815 local terms energy: -146.625003 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -37.344 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: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -499.457981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.457981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.224918 (E_RNA) where: Base-Base interactions energy: -368.267 where: short stacking energy: -134.165 Base-Backbone interact. energy: -1.325 local terms energy: -130.633822 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -32.508 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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -467.391312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.391312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.022400 (E_RNA) where: Base-Base interactions energy: -353.897 where: short stacking energy: -130.341 Base-Backbone interact. energy: 1.511 local terms energy: -115.636617 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -30.176 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: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -474.146959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.146959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.873167 (E_RNA) where: Base-Base interactions energy: -349.305 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.305 local terms energy: -126.263131 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -453.513976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.513976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.889447 (E_RNA) where: Base-Base interactions energy: -339.587 where: short stacking energy: -134.610 Base-Backbone interact. energy: 1.956 local terms energy: -119.258879 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -333.241472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.241472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.582679 (E_RNA) where: Base-Base interactions energy: -244.344 where: short stacking energy: -84.903 Base-Backbone interact. energy: -0.315 local terms energy: -101.638543 where: bonds (distance) C4'-P energy: -10.042 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 12.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -583.128505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.128505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.335082 (E_RNA) where: Base-Base interactions energy: -421.961 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.159 local terms energy: -161.214706 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -47.126 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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -575.046103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.046103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.243142 (E_RNA) where: Base-Base interactions energy: -409.504 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.003 local terms energy: -165.736273 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -578.656263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.656263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898255 (E_RNA) where: Base-Base interactions energy: -419.075 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.005 local terms energy: -159.817765 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -51.107 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: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -516.282077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.282077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.968635 (E_RNA) where: Base-Base interactions energy: -369.551 where: short stacking energy: -145.375 Base-Backbone interact. energy: -1.767 local terms energy: -147.650269 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 2.687 (S_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: 241 Temperature: 1.100000 Total energy: -530.448356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.448356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.713124 (E_RNA) where: Base-Base interactions energy: -378.018 where: short stacking energy: -142.077 Base-Backbone interact. energy: -0.455 local terms energy: -153.240143 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -497.755877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.755877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.178134 (E_RNA) where: Base-Base interactions energy: -375.906 where: short stacking energy: -138.145 Base-Backbone interact. energy: 1.567 local terms energy: -123.838701 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -32.705 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -485.201209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.201209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.037858 (E_RNA) where: Base-Base interactions energy: -368.773 where: short stacking energy: -137.534 Base-Backbone interact. energy: -0.693 local terms energy: -116.571132 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -34.429 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: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -456.788765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.788765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.521760 (E_RNA) where: Base-Base interactions energy: -335.062 where: short stacking energy: -127.202 Base-Backbone interact. energy: 0.934 local terms energy: -125.393926 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 2.733 (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: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -481.885937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.885937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.653950 (E_RNA) where: Base-Base interactions energy: -346.708 where: short stacking energy: -133.110 Base-Backbone interact. energy: -0.710 local terms energy: -137.235977 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -339.793118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.793118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.345967 (E_RNA) where: Base-Base interactions energy: -245.048 where: short stacking energy: -88.373 Base-Backbone interact. energy: -0.465 local terms energy: -104.832413 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 10.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -582.130242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.130242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.207292 (E_RNA) where: Base-Base interactions energy: -418.935 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.065 local terms energy: -163.207587 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -47.897 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: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -563.465631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.465631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.602106 (E_RNA) where: Base-Base interactions energy: -405.456 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.575 local terms energy: -158.035217 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -558.777394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.777394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.142561 (E_RNA) where: Base-Base interactions energy: -407.523 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.169 local terms energy: -151.760746 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -516.277829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.277829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.708250 (E_RNA) where: Base-Base interactions energy: -379.614 where: short stacking energy: -140.583 Base-Backbone interact. energy: 0.643 local terms energy: -137.736619 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -38.763 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: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -506.068616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.068616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.342842 (E_RNA) where: Base-Base interactions energy: -381.760 where: short stacking energy: -130.635 Base-Backbone interact. energy: -0.315 local terms energy: -126.670122 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -498.742079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.742079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.344804 (E_RNA) where: Base-Base interactions energy: -374.156 where: short stacking energy: -137.454 Base-Backbone interact. energy: 2.588 local terms energy: -127.776788 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -37.560 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: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -472.619436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.619436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.123438 (E_RNA) where: Base-Base interactions energy: -340.278 where: short stacking energy: -129.023 Base-Backbone interact. energy: -0.893 local terms energy: -133.951756 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -482.281647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.281647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.156752 (E_RNA) where: Base-Base interactions energy: -364.774 where: short stacking energy: -139.095 Base-Backbone interact. energy: -1.822 local terms energy: -116.560550 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -469.985129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.985129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.330402 (E_RNA) where: Base-Base interactions energy: -350.565 where: short stacking energy: -120.434 Base-Backbone interact. energy: 1.814 local terms energy: -121.578986 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -330.167508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.167508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.705463 (E_RNA) where: Base-Base interactions energy: -247.822 where: short stacking energy: -90.604 Base-Backbone interact. energy: 0.201 local terms energy: -94.085292 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 11.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -584.519543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.519543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.733819 (E_RNA) where: Base-Base interactions energy: -416.603 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.528 local terms energy: -167.603716 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -579.527051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.527051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.726942 (E_RNA) where: Base-Base interactions energy: -415.828 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.003 local terms energy: -163.896750 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -563.549518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.549518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.231379 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.401 local terms energy: -159.503408 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -51.324 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: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -515.232656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.232656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.598479 (E_RNA) where: Base-Base interactions energy: -371.745 where: short stacking energy: -145.917 Base-Backbone interact. energy: -0.653 local terms energy: -143.200731 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -494.104034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.104034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.408964 (E_RNA) where: Base-Base interactions energy: -357.221 where: short stacking energy: -134.270 Base-Backbone interact. energy: -1.623 local terms energy: -139.709194 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -510.717357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.717357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.236342 (E_RNA) where: Base-Base interactions energy: -374.895 where: short stacking energy: -139.339 Base-Backbone interact. energy: -0.469 local terms energy: -135.872027 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -35.955 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: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -482.231042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.231042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.802359 (E_RNA) where: Base-Base interactions energy: -353.836 where: short stacking energy: -136.610 Base-Backbone interact. energy: 0.728 local terms energy: -130.695211 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -484.769628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.769628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.407192 (E_RNA) where: Base-Base interactions energy: -345.991 where: short stacking energy: -127.093 Base-Backbone interact. energy: -0.986 local terms energy: -138.430260 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -38.176 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: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -465.230510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.230510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.074630 (E_RNA) where: Base-Base interactions energy: -345.898 where: short stacking energy: -130.856 Base-Backbone interact. energy: -0.042 local terms energy: -120.134665 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -323.399965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.399965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.313005 (E_RNA) where: Base-Base interactions energy: -216.367 where: short stacking energy: -83.241 Base-Backbone interact. energy: -0.152 local terms energy: -115.818610 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -577.107092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.107092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.824673 (E_RNA) where: Base-Base interactions energy: -411.842 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.003 local terms energy: -165.979848 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -52.314 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: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -569.550323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.550323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.766241 (E_RNA) where: Base-Base interactions energy: -412.241 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.050 local terms energy: -157.475320 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -48.758 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: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -565.439384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.439384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.715611 (E_RNA) where: Base-Base interactions energy: -405.568 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.088 local terms energy: -160.059142 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -518.854485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.854485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.819753 (E_RNA) where: Base-Base interactions energy: -389.592 where: short stacking energy: -141.460 Base-Backbone interact. energy: -0.766 local terms energy: -131.462214 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 2.965 (S_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: 244 Temperature: 1.100000 Total energy: -532.874401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.874401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.223313 (E_RNA) where: Base-Base interactions energy: -391.169 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.675 local terms energy: -142.175067 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -490.974603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.974603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.524232 (E_RNA) where: Base-Base interactions energy: -371.518 where: short stacking energy: -142.743 Base-Backbone interact. energy: -0.339 local terms energy: -119.667619 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -35.767 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: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -457.013020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.013020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.350259 (E_RNA) where: Base-Base interactions energy: -344.035 where: short stacking energy: -123.202 Base-Backbone interact. energy: -0.525 local terms energy: -113.790075 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -486.533969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.533969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.567295 (E_RNA) where: Base-Base interactions energy: -349.454 where: short stacking energy: -135.842 Base-Backbone interact. energy: 0.775 local terms energy: -139.888840 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -456.983871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.983871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.707248 (E_RNA) where: Base-Base interactions energy: -329.910 where: short stacking energy: -123.421 Base-Backbone interact. energy: 1.261 local terms energy: -131.058211 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -371.440162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.440162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.369922 (E_RNA) where: Base-Base interactions energy: -270.597 where: short stacking energy: -92.133 Base-Backbone interact. energy: 0.318 local terms energy: -109.090950 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -574.304220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.304220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.653369 (E_RNA) where: Base-Base interactions energy: -410.662 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.046 local terms energy: -163.945377 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -575.571694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.571694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.015404 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.243 local terms energy: -155.800931 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.069 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: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -561.681969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.681969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.079761 (E_RNA) where: Base-Base interactions energy: -407.909 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.072 local terms energy: -154.099001 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -530.825113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.825113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.872220 (E_RNA) where: Base-Base interactions energy: -377.943 where: short stacking energy: -144.213 Base-Backbone interact. energy: -1.883 local terms energy: -152.045981 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -504.355563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.355563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.032007 (E_RNA) where: Base-Base interactions energy: -373.770 where: short stacking energy: -138.044 Base-Backbone interact. energy: 0.021 local terms energy: -136.283354 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 5.676 (S_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: 245 Temperature: 1.150000 Total energy: -506.722059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.722059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.875968 (E_RNA) where: Base-Base interactions energy: -383.969 where: short stacking energy: -140.414 Base-Backbone interact. energy: 1.129 local terms energy: -124.035893 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -34.837 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: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -454.455445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.455445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.007491 (E_RNA) where: Base-Base interactions energy: -337.184 where: short stacking energy: -123.003 Base-Backbone interact. energy: 2.650 local terms energy: -122.473067 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -29.648 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: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -478.036556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.036556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.285313 (E_RNA) where: Base-Base interactions energy: -358.136 where: short stacking energy: -120.433 Base-Backbone interact. energy: 0.079 local terms energy: -120.228674 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -32.057 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: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -465.180922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.180922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.878033 (E_RNA) where: Base-Base interactions energy: -344.312 where: short stacking energy: -129.690 Base-Backbone interact. energy: -0.437 local terms energy: -122.129241 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -393.967713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.967713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.355495 (E_RNA) where: Base-Base interactions energy: -293.087 where: short stacking energy: -111.844 Base-Backbone interact. energy: -0.017 local terms energy: -104.337237 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -576.002675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.002675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.325013 (E_RNA) where: Base-Base interactions energy: -415.565 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.061 local terms energy: -160.698324 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -49.855 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: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -569.373184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.373184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.587643 (E_RNA) where: Base-Base interactions energy: -408.163 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.003 local terms energy: -161.421840 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -566.086019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.086019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.362583 (E_RNA) where: Base-Base interactions energy: -419.815 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.002 local terms energy: -146.546514 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -49.793 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: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -535.306171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.306171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.717453 (E_RNA) where: Base-Base interactions energy: -391.170 where: short stacking energy: -142.348 Base-Backbone interact. energy: 0.115 local terms energy: -144.662279 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -38.902 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: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -517.412787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.412787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.873227 (E_RNA) where: Base-Base interactions energy: -391.825 where: short stacking energy: -149.386 Base-Backbone interact. energy: -0.320 local terms energy: -125.727828 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -483.784909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.784909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.652213 (E_RNA) where: Base-Base interactions energy: -341.071 where: short stacking energy: -135.325 Base-Backbone interact. energy: -3.005 local terms energy: -143.575793 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 3.867 (S_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: 246 Temperature: 1.200000 Total energy: -484.519235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.519235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.182255 (E_RNA) where: Base-Base interactions energy: -367.887 where: short stacking energy: -122.436 Base-Backbone interact. energy: 0.329 local terms energy: -117.624744 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -33.128 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: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -419.076913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.076913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.147658 (E_RNA) where: Base-Base interactions energy: -300.300 where: short stacking energy: -110.700 Base-Backbone interact. energy: -0.205 local terms energy: -123.642372 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -472.650759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.650759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.289791 (E_RNA) where: Base-Base interactions energy: -348.636 where: short stacking energy: -121.063 Base-Backbone interact. energy: 3.953 local terms energy: -129.606396 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -388.818118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.818118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.719367 (E_RNA) where: Base-Base interactions energy: -291.733 where: short stacking energy: -114.941 Base-Backbone interact. energy: -0.737 local terms energy: -102.071823 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -582.360131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.360131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.529743 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.043 local terms energy: -169.907099 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.933 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: 247 Temperature: 0.950000 Total energy: -568.525680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.525680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.607782 (E_RNA) where: Base-Base interactions energy: -410.026 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.000 local terms energy: -158.581783 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -48.973 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: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -563.493140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.493140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.773161 (E_RNA) where: Base-Base interactions energy: -414.838 where: short stacking energy: -161.719 Base-Backbone interact. energy: -0.142 local terms energy: -148.792877 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -48.568 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: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -538.174284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.174284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.635241 (E_RNA) where: Base-Base interactions energy: -398.826 where: short stacking energy: -148.682 Base-Backbone interact. energy: 0.321 local terms energy: -140.696989 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -506.064010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.064010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.251887 (E_RNA) where: Base-Base interactions energy: -372.486 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.183 local terms energy: -133.845646 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -506.790159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.790159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.436525 (E_RNA) where: Base-Base interactions energy: -370.885 where: short stacking energy: -138.716 Base-Backbone interact. energy: 6.911 local terms energy: -143.462307 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -475.726737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.726737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.487260 (E_RNA) where: Base-Base interactions energy: -351.186 where: short stacking energy: -125.020 Base-Backbone interact. energy: -0.144 local terms energy: -126.157008 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -462.190452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.190452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.461695 (E_RNA) where: Base-Base interactions energy: -347.004 where: short stacking energy: -128.581 Base-Backbone interact. energy: -0.588 local terms energy: -115.869544 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -414.689768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.689768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.730324 (E_RNA) where: Base-Base interactions energy: -313.287 where: short stacking energy: -111.107 Base-Backbone interact. energy: 0.524 local terms energy: -108.429392 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -434.679899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.679899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.815237 (E_RNA) where: Base-Base interactions energy: -327.272 where: short stacking energy: -122.426 Base-Backbone interact. energy: -1.799 local terms energy: -107.744020 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -579.217317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.217317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.455916 (E_RNA) where: Base-Base interactions energy: -417.334 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.001 local terms energy: -162.121235 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -51.274 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: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -574.704432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015626 (E_RNA) where: Base-Base interactions energy: -418.936 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.020 local terms energy: -156.534480 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -570.496600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.496600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.959460 (E_RNA) where: Base-Base interactions energy: -404.939 where: short stacking energy: -156.005 Base-Backbone interact. energy: 0.321 local terms energy: -166.341819 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -530.221778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.221778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.613107 (E_RNA) where: Base-Base interactions energy: -383.713 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.580 local terms energy: -147.320835 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -526.856269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.856269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.293858 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -151.287 Base-Backbone interact. energy: 0.090 local terms energy: -149.467362 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -500.522815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.522815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.192826 (E_RNA) where: Base-Base interactions energy: -377.456 where: short stacking energy: -138.207 Base-Backbone interact. energy: 1.745 local terms energy: -125.482173 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -480.272985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.272985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.327754 (E_RNA) where: Base-Base interactions energy: -350.115 where: short stacking energy: -122.721 Base-Backbone interact. energy: -0.105 local terms energy: -131.107921 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -35.068 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: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -461.773346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.773346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.870183 (E_RNA) where: Base-Base interactions energy: -345.455 where: short stacking energy: -131.317 Base-Backbone interact. energy: 2.276 local terms energy: -120.691407 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -422.249537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.249537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.530185 (E_RNA) where: Base-Base interactions energy: -311.073 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.020 local terms energy: -116.437146 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -397.423634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.423634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.589545 (E_RNA) where: Base-Base interactions energy: -291.686 where: short stacking energy: -100.739 Base-Backbone interact. energy: 2.156 local terms energy: -111.059530 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -575.258533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.258533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433185 (E_RNA) where: Base-Base interactions energy: -412.091 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.001 local terms energy: -163.341516 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -563.175912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.175912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.404825 (E_RNA) where: Base-Base interactions energy: -404.713 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.002 local terms energy: -158.690020 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -45.981 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: 249 Temperature: 1.000000 Total energy: -569.806384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.806384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.999291 (E_RNA) where: Base-Base interactions energy: -411.491 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.005 local terms energy: -158.503992 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -47.622 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: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -533.935989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.935989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.443965 (E_RNA) where: Base-Base interactions energy: -385.812 where: short stacking energy: -147.257 Base-Backbone interact. energy: -0.722 local terms energy: -147.909829 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -37.931 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: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -514.221722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.221722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.071420 (E_RNA) where: Base-Base interactions energy: -388.523 where: short stacking energy: -151.127 Base-Backbone interact. energy: -1.007 local terms energy: -125.541935 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -39.498 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: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -513.580855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.580855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.138508 (E_RNA) where: Base-Base interactions energy: -370.827 where: short stacking energy: -138.938 Base-Backbone interact. energy: -1.136 local terms energy: -142.175731 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -39.069 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: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -470.219587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.219587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.350679 (E_RNA) where: Base-Base interactions energy: -343.039 where: short stacking energy: -128.470 Base-Backbone interact. energy: -1.514 local terms energy: -128.797542 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -462.587381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.587381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.209415 (E_RNA) where: Base-Base interactions energy: -342.597 where: short stacking energy: -118.759 Base-Backbone interact. energy: -1.633 local terms energy: -119.979467 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -28.865 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: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -468.301920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.301920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.574542 (E_RNA) where: Base-Base interactions energy: -337.400 where: short stacking energy: -130.909 Base-Backbone interact. energy: -0.308 local terms energy: -133.865814 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -397.557799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.557799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.413431 (E_RNA) where: Base-Base interactions energy: -295.074 where: short stacking energy: -114.595 Base-Backbone interact. energy: -0.494 local terms energy: -108.846056 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -567.052277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.052277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.074532 (E_RNA) where: Base-Base interactions energy: -411.983 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.123 local terms energy: -154.968440 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -48.180 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: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -577.557926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.557926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.880272 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.004 local terms energy: -163.949768 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -51.629 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: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -567.254001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.254001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.654830 (E_RNA) where: Base-Base interactions energy: -412.247 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.068 local terms energy: -155.658525 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -526.061335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.061335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.943709 (E_RNA) where: Base-Base interactions energy: -377.463 where: short stacking energy: -148.171 Base-Backbone interact. energy: -1.244 local terms energy: -148.236778 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -514.297210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.297210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.570053 (E_RNA) where: Base-Base interactions energy: -374.355 where: short stacking energy: -135.009 Base-Backbone interact. energy: -0.841 local terms energy: -139.374012 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -499.957870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.957870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.614673 (E_RNA) where: Base-Base interactions energy: -369.892 where: short stacking energy: -130.845 Base-Backbone interact. energy: 0.434 local terms energy: -131.396587 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.657 (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: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -483.404618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.404618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.108281 (E_RNA) where: Base-Base interactions energy: -357.062 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.069 local terms energy: -127.977297 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -32.791 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -462.096138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.096138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.753510 (E_RNA) where: Base-Base interactions energy: -342.768 where: short stacking energy: -132.607 Base-Backbone interact. energy: -1.142 local terms energy: -118.843870 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -432.229664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.229664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.143641 (E_RNA) where: Base-Base interactions energy: -324.989 where: short stacking energy: -132.618 Base-Backbone interact. energy: 1.045 local terms energy: -114.199471 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -388.060150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.060150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.019666 (E_RNA) where: Base-Base interactions energy: -293.020 where: short stacking energy: -107.527 Base-Backbone interact. energy: -0.742 local terms energy: -97.257576 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 2.960 (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: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -579.815415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.815415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956550 (E_RNA) where: Base-Base interactions energy: -412.903 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.124 local terms energy: -166.929424 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -49.872 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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -566.136191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.136191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.453986 (E_RNA) where: Base-Base interactions energy: -410.617 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.213 local terms energy: -155.623733 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -46.628 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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -563.789293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.789293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.176540 (E_RNA) where: Base-Base interactions energy: -410.464 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.007 local terms energy: -153.705569 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -524.229497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.229497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.662140 (E_RNA) where: Base-Base interactions energy: -383.078 where: short stacking energy: -144.852 Base-Backbone interact. energy: -0.969 local terms energy: -140.615080 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -534.153227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.153227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.754550 (E_RNA) where: Base-Base interactions energy: -399.714 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.590 local terms energy: -134.450441 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -525.550898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.550898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.195376 (E_RNA) where: Base-Base interactions energy: -380.616 where: short stacking energy: -145.488 Base-Backbone interact. energy: 2.934 local terms energy: -149.207349 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -480.444246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.444246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.526573 (E_RNA) where: Base-Base interactions energy: -345.435 where: short stacking energy: -135.401 Base-Backbone interact. energy: -1.839 local terms energy: -135.251966 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -474.298092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.298092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.388944 (E_RNA) where: Base-Base interactions energy: -348.891 where: short stacking energy: -126.243 Base-Backbone interact. energy: 3.662 local terms energy: -131.160339 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -444.202202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.202202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.708994 (E_RNA) where: Base-Base interactions energy: -321.454 where: short stacking energy: -120.604 Base-Backbone interact. energy: 2.918 local terms energy: -127.173347 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -366.792244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.792244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.760347 (E_RNA) where: Base-Base interactions energy: -262.919 where: short stacking energy: -91.972 Base-Backbone interact. energy: 1.100 local terms energy: -108.941483 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -575.831389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.831389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.045825 (E_RNA) where: Base-Base interactions energy: -413.051 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.005 local terms energy: -162.989318 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -573.983837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.983837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133697 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.008 local terms energy: -155.582182 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -572.127148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.127148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.158024 (E_RNA) where: Base-Base interactions energy: -409.613 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.032 local terms energy: -165.410802 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.898 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -522.813163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.813163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.479109 (E_RNA) where: Base-Base interactions energy: -387.667 where: short stacking energy: -144.730 Base-Backbone interact. energy: 0.442 local terms energy: -136.254173 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -34.480 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: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -519.345246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.345246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.907327 (E_RNA) where: Base-Base interactions energy: -381.839 where: short stacking energy: -137.188 Base-Backbone interact. energy: 0.787 local terms energy: -138.855978 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -511.634901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.634901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.696136 (E_RNA) where: Base-Base interactions energy: -369.655 where: short stacking energy: -144.194 Base-Backbone interact. energy: -1.715 local terms energy: -142.671001 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -490.393595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.393595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.414170 (E_RNA) where: Base-Base interactions energy: -361.029 where: short stacking energy: -129.314 Base-Backbone interact. energy: 0.131 local terms energy: -130.516392 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -32.460 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -483.080761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.080761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.588483 (E_RNA) where: Base-Base interactions energy: -353.133 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.842 local terms energy: -132.613650 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 3.508 (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: 252 Temperature: 1.300000 Total energy: -412.247901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.247901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.999697 (E_RNA) where: Base-Base interactions energy: -301.870 where: short stacking energy: -109.492 Base-Backbone interact. energy: -0.073 local terms energy: -113.056797 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -370.521663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.521663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.785984 (E_RNA) where: Base-Base interactions energy: -271.503 where: short stacking energy: -93.368 Base-Backbone interact. energy: -0.953 local terms energy: -103.329622 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -572.189663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.189663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.347378 (E_RNA) where: Base-Base interactions energy: -413.270 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.004 local terms energy: -159.073243 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -572.848039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.848039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.520663 (E_RNA) where: Base-Base interactions energy: -412.863 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.005 local terms energy: -162.373756 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -549.712656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.712656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.160814 (E_RNA) where: Base-Base interactions energy: -391.146 where: short stacking energy: -151.957 Base-Backbone interact. energy: -0.242 local terms energy: -158.773405 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -45.680 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: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -507.228212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.228212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.827824 (E_RNA) where: Base-Base interactions energy: -375.363 where: short stacking energy: -138.082 Base-Backbone interact. energy: 0.559 local terms energy: -133.023853 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -514.019185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.019185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.901038 (E_RNA) where: Base-Base interactions energy: -368.611 where: short stacking energy: -143.395 Base-Backbone interact. energy: 1.459 local terms energy: -148.748649 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -39.794 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: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -510.001452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.001452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.075805 (E_RNA) where: Base-Base interactions energy: -359.225 where: short stacking energy: -130.109 Base-Backbone interact. energy: -1.417 local terms energy: -150.434252 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -40.096 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: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -475.034275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.034275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.439225 (E_RNA) where: Base-Base interactions energy: -342.107 where: short stacking energy: -125.290 Base-Backbone interact. energy: -0.959 local terms energy: -133.372463 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -33.924 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: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -483.446193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.446193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.016866 (E_RNA) where: Base-Base interactions energy: -364.364 where: short stacking energy: -131.917 Base-Backbone interact. energy: -0.675 local terms energy: -122.978411 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -435.545140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.545140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.733862 (E_RNA) where: Base-Base interactions energy: -324.611 where: short stacking energy: -122.771 Base-Backbone interact. energy: 2.019 local terms energy: -118.141534 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -372.766516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.766516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.293191 (E_RNA) where: Base-Base interactions energy: -264.824 where: short stacking energy: -95.563 Base-Backbone interact. energy: 1.561 local terms energy: -115.029933 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -583.513249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.513249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.902682 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.013 local terms energy: -166.999650 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -568.261148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.261148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.411336 (E_RNA) where: Base-Base interactions energy: -417.101 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.014 local terms energy: -151.296649 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -566.471184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.471184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.896136 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.158 local terms energy: -158.592335 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.271 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: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -506.758381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.758381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.189969 (E_RNA) where: Base-Base interactions energy: -371.190 where: short stacking energy: -135.707 Base-Backbone interact. energy: 1.769 local terms energy: -140.768305 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 3.432 (S_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: 254 Temperature: 1.100000 Total energy: -519.411551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.411551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.849027 (E_RNA) where: Base-Base interactions energy: -382.328 where: short stacking energy: -142.129 Base-Backbone interact. energy: 1.331 local terms energy: -139.852068 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -37.756 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: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -499.792191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.792191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.587239 (E_RNA) where: Base-Base interactions energy: -368.725 where: short stacking energy: -137.071 Base-Backbone interact. energy: 0.308 local terms energy: -132.231625 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -498.392460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.392460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.530548 (E_RNA) where: Base-Base interactions energy: -369.460 where: short stacking energy: -145.315 Base-Backbone interact. energy: -0.741 local terms energy: -132.329104 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 4.138 (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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -477.697195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.697195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.216753 (E_RNA) where: Base-Base interactions energy: -358.039 where: short stacking energy: -133.903 Base-Backbone interact. energy: -1.394 local terms energy: -121.783141 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -405.306176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.306176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.715028 (E_RNA) where: Base-Base interactions energy: -300.390 where: short stacking energy: -113.106 Base-Backbone interact. energy: -0.280 local terms energy: -112.044692 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -362.373404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.373404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.331673 (E_RNA) where: Base-Base interactions energy: -268.914 where: short stacking energy: -101.387 Base-Backbone interact. energy: -1.355 local terms energy: -101.063467 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 8.958 (S_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: 255 Temperature: 0.900000 Total energy: -576.054611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.054611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.190923 (E_RNA) where: Base-Base interactions energy: -412.938 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.013 local terms energy: -163.239959 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -578.603786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.603786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769525 (E_RNA) where: Base-Base interactions energy: -407.368 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.000 local terms energy: -171.400924 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -50.152 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: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -569.807777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.807777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.046263 (E_RNA) where: Base-Base interactions energy: -418.743 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.003 local terms energy: -151.300823 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.885 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -516.418778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.418778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.497946 (E_RNA) where: Base-Base interactions energy: -381.342 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.300 local terms energy: -135.855952 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -521.831887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.831887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.376354 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -137.217 Base-Backbone interact. energy: 1.637 local terms energy: -143.614570 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -504.898664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.898664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.213798 (E_RNA) where: Base-Base interactions energy: -365.117 where: short stacking energy: -140.429 Base-Backbone interact. energy: -1.471 local terms energy: -138.625219 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -486.941581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.941581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.799162 (E_RNA) where: Base-Base interactions energy: -363.309 where: short stacking energy: -138.637 Base-Backbone interact. energy: 0.490 local terms energy: -125.979934 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 1.858 (S_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: 255 Temperature: 1.250000 Total energy: -466.968906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.968906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.877981 (E_RNA) where: Base-Base interactions energy: -342.871 where: short stacking energy: -118.566 Base-Backbone interact. energy: 0.606 local terms energy: -127.613164 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -33.284 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: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -412.707654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.707654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.015595 (E_RNA) where: Base-Base interactions energy: -295.029 where: short stacking energy: -106.285 Base-Backbone interact. energy: -0.054 local terms energy: -120.933234 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -371.904614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.904614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.736689 (E_RNA) where: Base-Base interactions energy: -272.457 where: short stacking energy: -109.263 Base-Backbone interact. energy: -1.316 local terms energy: -108.963499 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 10.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -571.776921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.776921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.236814 (E_RNA) where: Base-Base interactions energy: -406.336 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.168 local terms energy: -165.732665 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -49.666 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: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -573.943572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.943572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.291102 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.002 local terms energy: -170.108585 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -53.258 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -567.121218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.121218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.381009 (E_RNA) where: Base-Base interactions energy: -405.389 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.001 local terms energy: -161.991811 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -520.322617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.322617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.719015 (E_RNA) where: Base-Base interactions energy: -372.249 where: short stacking energy: -140.532 Base-Backbone interact. energy: 0.264 local terms energy: -148.733516 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -522.531602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.531602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.185535 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -141.188 Base-Backbone interact. energy: -0.169 local terms energy: -140.698603 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -39.302 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: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -521.492710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.492710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.095406 (E_RNA) where: Base-Base interactions energy: -387.466 where: short stacking energy: -140.711 Base-Backbone interact. energy: 2.001 local terms energy: -136.630198 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -39.328 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: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -473.907291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.907291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.783568 (E_RNA) where: Base-Base interactions energy: -352.577 where: short stacking energy: -127.534 Base-Backbone interact. energy: -0.304 local terms energy: -121.902064 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -476.110568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.110568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.863452 (E_RNA) where: Base-Base interactions energy: -350.112 where: short stacking energy: -119.681 Base-Backbone interact. energy: -1.156 local terms energy: -127.595761 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. 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: -405.485826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.485826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.802115 (E_RNA) where: Base-Base interactions energy: -298.842 where: short stacking energy: -105.813 Base-Backbone interact. energy: -2.209 local terms energy: -111.751384 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 7.316 (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: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -352.636784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.636784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.772457 (E_RNA) where: Base-Base interactions energy: -255.378 where: short stacking energy: -85.988 Base-Backbone interact. energy: -0.276 local terms energy: -105.117967 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 8.136 (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: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -577.069509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.069509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.319200 (E_RNA) where: Base-Base interactions energy: -414.266 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.004 local terms energy: -163.048919 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -46.271 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: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -568.604074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.604074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.811036 (E_RNA) where: Base-Base interactions energy: -403.962 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.156 local terms energy: -164.692511 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -571.696605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.696605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.040279 (E_RNA) where: Base-Base interactions energy: -408.826 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.145 local terms energy: -163.091202 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -530.100864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.100864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.752015 (E_RNA) where: Base-Base interactions energy: -386.136 where: short stacking energy: -148.999 Base-Backbone interact. energy: -1.570 local terms energy: -143.046226 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -511.070185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.070185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.074407 (E_RNA) where: Base-Base interactions energy: -365.326 where: short stacking energy: -137.939 Base-Backbone interact. energy: 0.146 local terms energy: -151.451323 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -490.357282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.357282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.105803 (E_RNA) where: Base-Base interactions energy: -343.727 where: short stacking energy: -129.688 Base-Backbone interact. energy: 0.573 local terms energy: -149.043419 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -489.781737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.781737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.740277 (E_RNA) where: Base-Base interactions energy: -357.406 where: short stacking energy: -128.731 Base-Backbone interact. energy: -1.523 local terms energy: -131.811847 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -34.108 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: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -474.030431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.030431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.760634 (E_RNA) where: Base-Base interactions energy: -352.750 where: short stacking energy: -130.622 Base-Backbone interact. energy: 0.501 local terms energy: -122.511651 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -34.128 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: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -397.699895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.699895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.202607 (E_RNA) where: Base-Base interactions energy: -287.997 where: short stacking energy: -102.938 Base-Backbone interact. energy: -0.726 local terms energy: -116.771962 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 7.503 (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: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -388.664294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.664294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.738644 (E_RNA) where: Base-Base interactions energy: -289.430 where: short stacking energy: -103.227 Base-Backbone interact. energy: -0.526 local terms energy: -105.210038 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -568.095252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.095252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.321014 (E_RNA) where: Base-Base interactions energy: -406.098 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.027 local terms energy: -162.196916 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -49.586 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -563.437249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.437249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.787853 (E_RNA) where: Base-Base interactions energy: -405.303 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.491 local terms energy: -157.993556 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -50.424 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: 258 Temperature: 1.000000 Total energy: -566.720419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.720419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.848512 (E_RNA) where: Base-Base interactions energy: -396.060 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.317 local terms energy: -170.470923 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -536.397941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.397941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.955679 (E_RNA) where: Base-Base interactions energy: -390.899 where: short stacking energy: -154.866 Base-Backbone interact. energy: -1.048 local terms energy: -145.008248 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -499.338754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.338754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.714663 (E_RNA) where: Base-Base interactions energy: -356.749 where: short stacking energy: -134.595 Base-Backbone interact. energy: 0.003 local terms energy: -143.969483 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -35.496 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: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -497.460659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.460659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.564829 (E_RNA) where: Base-Base interactions energy: -357.452 where: short stacking energy: -131.822 Base-Backbone interact. energy: 0.508 local terms energy: -141.620517 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -39.337 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: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -491.201199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.201199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.622990 (E_RNA) where: Base-Base interactions energy: -361.568 where: short stacking energy: -133.693 Base-Backbone interact. energy: 0.983 local terms energy: -133.038193 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -35.585 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -478.483128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.483128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.028306 (E_RNA) where: Base-Base interactions energy: -351.078 where: short stacking energy: -133.231 Base-Backbone interact. energy: 1.694 local terms energy: -129.643960 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -368.393669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.393669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.751297 (E_RNA) where: Base-Base interactions energy: -285.444 where: short stacking energy: -99.847 Base-Backbone interact. energy: -0.516 local terms energy: -91.089375 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -381.818608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.818608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.878305 (E_RNA) where: Base-Base interactions energy: -283.955 where: short stacking energy: -90.621 Base-Backbone interact. energy: -0.788 local terms energy: -103.135158 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -571.202870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.202870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.753254 (E_RNA) where: Base-Base interactions energy: -402.295 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.002 local terms energy: -169.455620 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -51.358 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -579.612567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.612567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719654 (E_RNA) where: Base-Base interactions energy: -422.465 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.001 local terms energy: -157.253899 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -565.686720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.686720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.942306 (E_RNA) where: Base-Base interactions energy: -413.873 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.055 local terms energy: -153.132293 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -513.341909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.341909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.126876 (E_RNA) where: Base-Base interactions energy: -367.677 where: short stacking energy: -143.332 Base-Backbone interact. energy: 0.979 local terms energy: -149.132567 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -516.825814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.825814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.144953 (E_RNA) where: Base-Base interactions energy: -380.861 where: short stacking energy: -139.725 Base-Backbone interact. energy: 1.859 local terms energy: -138.142642 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -505.229685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.229685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.721094 (E_RNA) where: Base-Base interactions energy: -367.812 where: short stacking energy: -129.261 Base-Backbone interact. energy: 1.331 local terms energy: -139.574564 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -498.266844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.266844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.775784 (E_RNA) where: Base-Base interactions energy: -368.558 where: short stacking energy: -141.069 Base-Backbone interact. energy: -0.246 local terms energy: -130.103727 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -460.986059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.986059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.548488 (E_RNA) where: Base-Base interactions energy: -346.451 where: short stacking energy: -127.022 Base-Backbone interact. energy: -0.321 local terms energy: -119.776044 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 5.562 (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: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -390.608233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.608233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.821460 (E_RNA) where: Base-Base interactions energy: -282.933 where: short stacking energy: -106.941 Base-Backbone interact. energy: 1.049 local terms energy: -113.936890 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -18.341 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: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -403.445840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.445840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.755089 (E_RNA) where: Base-Base interactions energy: -288.585 where: short stacking energy: -105.548 Base-Backbone interact. energy: 0.571 local terms energy: -120.740996 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -578.618642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.618642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.063954 (E_RNA) where: Base-Base interactions energy: -417.261 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.218 local terms energy: -161.584666 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -561.390753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.390753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.543544 (E_RNA) where: Base-Base interactions energy: -402.399 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.016 local terms energy: -159.129206 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -47.274 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: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -565.640492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.640492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.764973 (E_RNA) where: Base-Base interactions energy: -401.505 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.219 local terms energy: -164.714583 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -523.081907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.081907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.547220 (E_RNA) where: Base-Base interactions energy: -386.520 where: short stacking energy: -146.400 Base-Backbone interact. energy: 0.141 local terms energy: -139.208628 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -510.917256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.917256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.595188 (E_RNA) where: Base-Base interactions energy: -375.625 where: short stacking energy: -137.933 Base-Backbone interact. energy: 2.057 local terms energy: -138.026831 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -39.175 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: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -509.183949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.183949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.149657 (E_RNA) where: Base-Base interactions energy: -375.030 where: short stacking energy: -137.686 Base-Backbone interact. energy: -1.423 local terms energy: -133.696465 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -457.418308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.418308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.015066 (E_RNA) where: Base-Base interactions energy: -334.271 where: short stacking energy: -119.650 Base-Backbone interact. energy: 0.699 local terms energy: -125.442874 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -488.936839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.936839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.705956 (E_RNA) where: Base-Base interactions energy: -372.873 where: short stacking energy: -131.779 Base-Backbone interact. energy: 3.852 local terms energy: -121.447424 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -414.930442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.930442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.616915 (E_RNA) where: Base-Base interactions energy: -300.967 where: short stacking energy: -117.606 Base-Backbone interact. energy: -0.793 local terms energy: -120.856871 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -362.464278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.464278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.691076 (E_RNA) where: Base-Base interactions energy: -281.263 where: short stacking energy: -107.343 Base-Backbone interact. energy: 0.609 local terms energy: -88.037786 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -571.091413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.091413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280854 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.012 local terms energy: -150.871765 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -568.513135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.513135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.962382 (E_RNA) where: Base-Base interactions energy: -408.273 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.740 local terms energy: -161.766508 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -558.908535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.013758 (E_RNA) where: Base-Base interactions energy: -404.025 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.003 local terms energy: -154.986133 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -519.065791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.065791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.799299 (E_RNA) where: Base-Base interactions energy: -380.054 where: short stacking energy: -146.547 Base-Backbone interact. energy: -0.167 local terms energy: -140.056941 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -529.183197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.183197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.703405 (E_RNA) where: Base-Base interactions energy: -393.063 where: short stacking energy: -150.042 Base-Backbone interact. energy: -0.949 local terms energy: -135.691336 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -40.257 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: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -513.888910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.888910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.032167 (E_RNA) where: Base-Base interactions energy: -380.500 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.586 local terms energy: -134.039672 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -466.317687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.317687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.714448 (E_RNA) where: Base-Base interactions energy: -341.176 where: short stacking energy: -126.977 Base-Backbone interact. energy: 0.335 local terms energy: -127.874208 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 2.397 (S_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: 261 Temperature: 1.250000 Total energy: -477.491734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.491734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.360133 (E_RNA) where: Base-Base interactions energy: -354.644 where: short stacking energy: -136.950 Base-Backbone interact. energy: -0.333 local terms energy: -125.383288 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -388.905293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.905293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.592418 (E_RNA) where: Base-Base interactions energy: -282.123 where: short stacking energy: -92.871 Base-Backbone interact. energy: 0.830 local terms energy: -112.298913 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -353.693678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.693678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.246407 (E_RNA) where: Base-Base interactions energy: -249.132 where: short stacking energy: -83.124 Base-Backbone interact. energy: 0.881 local terms energy: -111.995473 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 6.553 (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: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -580.955755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.955755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.102157 (E_RNA) where: Base-Base interactions energy: -422.111 where: short stacking energy: -175.990 Base-Backbone interact. energy: -0.005 local terms energy: -159.142535 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -567.439685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.439685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.117033 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.002 local terms energy: -153.305192 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -538.435376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.435376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.844605 (E_RNA) where: Base-Base interactions energy: -400.379 where: short stacking energy: -154.236 Base-Backbone interact. energy: -1.094 local terms energy: -137.371214 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -36.550 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: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -566.629640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.629640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.064798 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.000 local terms energy: -158.497722 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -49.111 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: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -504.938864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.938864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.329526 (E_RNA) where: Base-Base interactions energy: -365.534 where: short stacking energy: -143.615 Base-Backbone interact. energy: -2.442 local terms energy: -138.353051 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -502.886643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.886643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.842878 (E_RNA) where: Base-Base interactions energy: -377.322 where: short stacking energy: -142.932 Base-Backbone interact. energy: 1.878 local terms energy: -128.398840 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -40.112 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: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -482.971410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.971410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.996862 (E_RNA) where: Base-Base interactions energy: -361.100 where: short stacking energy: -132.178 Base-Backbone interact. energy: 0.299 local terms energy: -123.194991 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -484.910368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.910368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.361584 (E_RNA) where: Base-Base interactions energy: -361.163 where: short stacking energy: -133.655 Base-Backbone interact. energy: 4.398 local terms energy: -128.596150 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -34.396 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: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -413.141149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.141149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.106123 (E_RNA) where: Base-Base interactions energy: -296.644 where: short stacking energy: -111.503 Base-Backbone interact. energy: 0.170 local terms energy: -123.631965 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 6.965 (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: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -357.089231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.089231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.982673 (E_RNA) where: Base-Base interactions energy: -253.485 where: short stacking energy: -88.044 Base-Backbone interact. energy: -0.405 local terms energy: -109.093093 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -575.327473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.327473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.416381 (E_RNA) where: Base-Base interactions energy: -411.729 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.008 local terms energy: -163.679348 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -562.443778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.443778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.533190 (E_RNA) where: Base-Base interactions energy: -405.597 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.254 local terms energy: -156.842900 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -531.672864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.672864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.275200 (E_RNA) where: Base-Base interactions energy: -401.776 where: short stacking energy: -153.033 Base-Backbone interact. energy: 2.337 local terms energy: -133.061556 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -553.155929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.155929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.257793 (E_RNA) where: Base-Base interactions energy: -395.003 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.280 local terms energy: -157.974600 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -486.130303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.130303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.584761 (E_RNA) where: Base-Base interactions energy: -357.326 where: short stacking energy: -134.690 Base-Backbone interact. energy: -1.864 local terms energy: -128.279202 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -508.059535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.059535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.721631 (E_RNA) where: Base-Base interactions energy: -378.156 where: short stacking energy: -145.034 Base-Backbone interact. energy: 1.408 local terms energy: -131.973341 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -38.853 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: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -466.837643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.837643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.855005 (E_RNA) where: Base-Base interactions energy: -342.765 where: short stacking energy: -132.935 Base-Backbone interact. energy: -0.074 local terms energy: -129.015993 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -477.939269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.939269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.261745 (E_RNA) where: Base-Base interactions energy: -348.257 where: short stacking energy: -130.628 Base-Backbone interact. energy: -0.727 local terms energy: -133.277477 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. 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: -412.631715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.631715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.466700 (E_RNA) where: Base-Base interactions energy: -297.702 where: short stacking energy: -114.187 Base-Backbone interact. energy: -0.477 local terms energy: -119.287899 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -327.654742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.654742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.403231 (E_RNA) where: Base-Base interactions energy: -233.563 where: short stacking energy: -85.592 Base-Backbone interact. energy: -0.566 local terms energy: -99.274459 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -577.300760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.300760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.522955 (E_RNA) where: Base-Base interactions energy: -411.866 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.159 local terms energy: -165.498055 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -565.919098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.919098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.125975 (E_RNA) where: Base-Base interactions energy: -400.692 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.015 local terms energy: -165.634899 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -570.739446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.739446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.023359 (E_RNA) where: Base-Base interactions energy: -410.162 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.914 local terms energy: -159.946576 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.802 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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -528.254780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.254780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.714992 (E_RNA) where: Base-Base interactions energy: -376.189 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.546 local terms energy: -152.047943 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -498.628873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.628873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.723358 (E_RNA) where: Base-Base interactions energy: -363.966 where: short stacking energy: -139.062 Base-Backbone interact. energy: -0.595 local terms energy: -138.966531 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -483.554013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.554013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.675141 (E_RNA) where: Base-Base interactions energy: -356.670 where: short stacking energy: -138.292 Base-Backbone interact. energy: -0.432 local terms energy: -129.572686 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -502.594454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.594454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.258124 (E_RNA) where: Base-Base interactions energy: -360.495 where: short stacking energy: -141.346 Base-Backbone interact. energy: -0.665 local terms energy: -143.098058 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -477.413635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.413635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.501900 (E_RNA) where: Base-Base interactions energy: -344.627 where: short stacking energy: -124.326 Base-Backbone interact. energy: 0.931 local terms energy: -138.806407 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -415.315884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.315884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.052034 (E_RNA) where: Base-Base interactions energy: -307.363 where: short stacking energy: -116.679 Base-Backbone interact. energy: 0.012 local terms energy: -110.701135 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -329.060795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.060795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.741823 (E_RNA) where: Base-Base interactions energy: -236.836 where: short stacking energy: -82.541 Base-Backbone interact. energy: 0.674 local terms energy: -99.580044 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -11.284 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -581.171329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.171329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.548002 (E_RNA) where: Base-Base interactions energy: -419.168 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.048 local terms energy: -162.332714 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -50.715 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: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -576.395032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.395032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.593945 (E_RNA) where: Base-Base interactions energy: -407.622 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.002 local terms energy: -168.969885 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -50.587 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: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -576.656205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.656205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.756763 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.004 local terms energy: -167.405611 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -507.042174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.042174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.874707 (E_RNA) where: Base-Base interactions energy: -363.969 where: short stacking energy: -136.010 Base-Backbone interact. energy: -0.040 local terms energy: -144.865298 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 1.833 (S_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: 265 Temperature: 1.100000 Total energy: -525.585314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.585314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.028180 (E_RNA) where: Base-Base interactions energy: -377.912 where: short stacking energy: -144.686 Base-Backbone interact. energy: -0.625 local terms energy: -147.490635 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -39.082 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: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -489.195036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.195036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.595792 (E_RNA) where: Base-Base interactions energy: -354.992 where: short stacking energy: -139.719 Base-Backbone interact. energy: -2.403 local terms energy: -133.200863 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -500.961140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.961140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.150914 (E_RNA) where: Base-Base interactions energy: -365.590 where: short stacking energy: -139.249 Base-Backbone interact. energy: 1.164 local terms energy: -137.725427 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -452.939665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.939665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.353235 (E_RNA) where: Base-Base interactions energy: -327.841 where: short stacking energy: -122.192 Base-Backbone interact. energy: 0.912 local terms energy: -129.423600 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 3.414 (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: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -409.652447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.652447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.751284 (E_RNA) where: Base-Base interactions energy: -304.239 where: short stacking energy: -109.066 Base-Backbone interact. energy: 0.087 local terms energy: -110.599632 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 5.099 (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: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -320.857245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.857245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.098271 (E_RNA) where: Base-Base interactions energy: -240.204 where: short stacking energy: -86.442 Base-Backbone interact. energy: 1.045 local terms energy: -91.938988 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 10.241 (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: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -585.036616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.036616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.337397 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.017 local terms energy: -161.564726 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -575.863421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.863421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.084236 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -173.303 Base-Backbone interact. energy: -0.000 local terms energy: -157.595555 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -49.982 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -567.266593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.266593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.600936 (E_RNA) where: Base-Base interactions energy: -404.683 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.001 local terms energy: -162.916815 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -514.296342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.296342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.756668 (E_RNA) where: Base-Base interactions energy: -379.967 where: short stacking energy: -146.198 Base-Backbone interact. energy: -0.997 local terms energy: -133.793608 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -35.110 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: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -494.201315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.201315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.473878 (E_RNA) where: Base-Base interactions energy: -364.872 where: short stacking energy: -135.486 Base-Backbone interact. energy: 2.090 local terms energy: -133.691752 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -501.075756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.075756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.534739 (E_RNA) where: Base-Base interactions energy: -374.436 where: short stacking energy: -140.820 Base-Backbone interact. energy: -0.833 local terms energy: -127.265613 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -493.247615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.247615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.366388 (E_RNA) where: Base-Base interactions energy: -364.567 where: short stacking energy: -139.244 Base-Backbone interact. energy: 1.559 local terms energy: -131.480281 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -448.347076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.347076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.237674 (E_RNA) where: Base-Base interactions energy: -331.899 where: short stacking energy: -128.771 Base-Backbone interact. energy: -0.729 local terms energy: -119.609406 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -419.153719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.153719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.129481 (E_RNA) where: Base-Base interactions energy: -300.695 where: short stacking energy: -114.510 Base-Backbone interact. energy: -0.285 local terms energy: -123.149648 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -341.127933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.127933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.159013 (E_RNA) where: Base-Base interactions energy: -248.267 where: short stacking energy: -86.918 Base-Backbone interact. energy: 0.158 local terms energy: -102.049713 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 9.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -577.510607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.510607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.641724 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.002 local terms energy: -160.424333 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -51.896 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: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -572.675535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.675535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.934060 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.001 local terms energy: -159.997786 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -558.865649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.865649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.024623 (E_RNA) where: Base-Base interactions energy: -405.875 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.076 local terms energy: -153.713425 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -508.460679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.460679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.614780 (E_RNA) where: Base-Base interactions energy: -376.641 where: short stacking energy: -146.885 Base-Backbone interact. energy: 0.471 local terms energy: -139.728456 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -516.715647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.715647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.261528 (E_RNA) where: Base-Base interactions energy: -381.813 where: short stacking energy: -146.999 Base-Backbone interact. energy: -0.829 local terms energy: -137.449051 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.830 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -496.714166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.714166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.827272 (E_RNA) where: Base-Base interactions energy: -360.020 where: short stacking energy: -141.383 Base-Backbone interact. energy: -0.881 local terms energy: -137.337209 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -496.056401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.056401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.654266 (E_RNA) where: Base-Base interactions energy: -363.929 where: short stacking energy: -139.916 Base-Backbone interact. energy: -1.409 local terms energy: -132.103912 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -414.545675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.545675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.655542 (E_RNA) where: Base-Base interactions energy: -298.280 where: short stacking energy: -103.850 Base-Backbone interact. energy: -0.070 local terms energy: -122.306218 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -441.152229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.152229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.421717 (E_RNA) where: Base-Base interactions energy: -321.405 where: short stacking energy: -116.514 Base-Backbone interact. energy: -0.463 local terms energy: -124.554139 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -331.729520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.729520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.435088 (E_RNA) where: Base-Base interactions energy: -256.215 where: short stacking energy: -86.353 Base-Backbone interact. energy: 1.258 local terms energy: -85.478168 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -568.099730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.099730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.293037 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.052 local terms energy: -167.909542 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -46.509 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -578.130579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.130579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.169852 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -163.624 Base-Backbone interact. energy: 1.168 local terms energy: -161.790987 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -554.810905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.810905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.156349 (E_RNA) where: Base-Base interactions energy: -399.034 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.284 local terms energy: -157.024873 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -498.327365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.327365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.519017 (E_RNA) where: Base-Base interactions energy: -364.950 where: short stacking energy: -144.593 Base-Backbone interact. energy: 0.240 local terms energy: -137.222984 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -522.082406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.082406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.198365 (E_RNA) where: Base-Base interactions energy: -380.420 where: short stacking energy: -147.665 Base-Backbone interact. energy: -0.408 local terms energy: -142.434992 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -503.090879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.090879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.895876 (E_RNA) where: Base-Base interactions energy: -370.851 where: short stacking energy: -141.009 Base-Backbone interact. energy: 0.042 local terms energy: -133.086707 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -37.272 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: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -491.349363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.349363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.639922 (E_RNA) where: Base-Base interactions energy: -357.796 where: short stacking energy: -131.329 Base-Backbone interact. energy: 1.087 local terms energy: -134.930598 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -36.171 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: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -424.529150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.529150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.648382 (E_RNA) where: Base-Base interactions energy: -315.162 where: short stacking energy: -110.814 Base-Backbone interact. energy: -0.205 local terms energy: -112.281973 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -461.476252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.476252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.331713 (E_RNA) where: Base-Base interactions energy: -324.270 where: short stacking energy: -129.377 Base-Backbone interact. energy: -0.240 local terms energy: -140.820964 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -348.915808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.915808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.950705 (E_RNA) where: Base-Base interactions energy: -252.067 where: short stacking energy: -94.888 Base-Backbone interact. energy: 0.054 local terms energy: -108.938550 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 12.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -577.241448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.241448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.393772 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.244 local terms energy: -167.311296 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -52.287 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -573.220876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.220876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.456694 (E_RNA) where: Base-Base interactions energy: -412.531 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.000 local terms energy: -160.925231 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -567.815886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.815886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.138404 (E_RNA) where: Base-Base interactions energy: -411.837 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.037 local terms energy: -156.416434 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -516.258559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.258559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.725669 (E_RNA) where: Base-Base interactions energy: -378.669 where: short stacking energy: -133.280 Base-Backbone interact. energy: 0.729 local terms energy: -139.786178 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -35.259 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: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -527.777319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.777319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.825648 (E_RNA) where: Base-Base interactions energy: -389.297 where: short stacking energy: -150.562 Base-Backbone interact. energy: -0.225 local terms energy: -139.304066 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -505.774118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.774118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.637851 (E_RNA) where: Base-Base interactions energy: -372.428 where: short stacking energy: -143.506 Base-Backbone interact. energy: 0.221 local terms energy: -134.821335 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -503.698985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.698985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.913571 (E_RNA) where: Base-Base interactions energy: -365.940 where: short stacking energy: -131.868 Base-Backbone interact. energy: 1.424 local terms energy: -139.538483 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -472.015896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.015896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.637971 (E_RNA) where: Base-Base interactions energy: -348.864 where: short stacking energy: -130.314 Base-Backbone interact. energy: 0.951 local terms energy: -127.725030 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 3.622 (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: 269 Temperature: 1.300000 Total energy: -409.417769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.417769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.540013 (E_RNA) where: Base-Base interactions energy: -304.343 where: short stacking energy: -116.485 Base-Backbone interact. energy: 0.648 local terms energy: -110.844377 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -355.705206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.705206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.494012 (E_RNA) where: Base-Base interactions energy: -257.209 where: short stacking energy: -96.769 Base-Backbone interact. energy: -0.800 local terms energy: -110.485709 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 12.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -580.268403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.268403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.580870 (E_RNA) where: Base-Base interactions energy: -413.639 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.158 local terms energy: -166.784001 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.138 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: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -567.430730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.430730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.675173 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.002 local terms energy: -155.668619 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -51.587 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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -563.738179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.738179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.862423 (E_RNA) where: Base-Base interactions energy: -412.265 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.578 local terms energy: -151.018478 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -507.663730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.663730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.026150 (E_RNA) where: Base-Base interactions energy: -366.525 where: short stacking energy: -133.468 Base-Backbone interact. energy: 0.107 local terms energy: -143.192872 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 1.362 (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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -522.289807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.289807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.878985 (E_RNA) where: Base-Base interactions energy: -379.627 where: short stacking energy: -141.835 Base-Backbone interact. energy: 0.525 local terms energy: -143.776621 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -502.936596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.936596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.177806 (E_RNA) where: Base-Base interactions energy: -377.568 where: short stacking energy: -137.331 Base-Backbone interact. energy: -0.955 local terms energy: -124.654713 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -483.560899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.560899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.913148 (E_RNA) where: Base-Base interactions energy: -356.739 where: short stacking energy: -135.363 Base-Backbone interact. energy: -1.545 local terms energy: -126.686886 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -463.182357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.182357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.501794 (E_RNA) where: Base-Base interactions energy: -343.111 where: short stacking energy: -122.168 Base-Backbone interact. energy: 1.076 local terms energy: -121.467511 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -410.614421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.614421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.823849 (E_RNA) where: Base-Base interactions energy: -315.984 where: short stacking energy: -123.777 Base-Backbone interact. energy: 0.839 local terms energy: -102.678547 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -352.827072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.827072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.477805 (E_RNA) where: Base-Base interactions energy: -259.549 where: short stacking energy: -93.316 Base-Backbone interact. energy: 1.914 local terms energy: -105.842275 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 10.651 (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: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -582.448023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.448023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.560592 (E_RNA) where: Base-Base interactions energy: -417.953 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.042 local terms energy: -164.564685 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -570.943117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.943117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.040384 (E_RNA) where: Base-Base interactions energy: -415.067 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.011 local terms energy: -155.962269 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -50.947 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: 271 Temperature: 1.000000 Total energy: -560.693586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.693586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.967802 (E_RNA) where: Base-Base interactions energy: -396.656 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.097 local terms energy: -164.215133 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -528.863149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.863149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.070477 (E_RNA) where: Base-Base interactions energy: -382.817 where: short stacking energy: -140.861 Base-Backbone interact. energy: -1.037 local terms energy: -145.695123 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -513.637333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.637333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.070660 (E_RNA) where: Base-Base interactions energy: -372.182 where: short stacking energy: -143.503 Base-Backbone interact. energy: -0.868 local terms energy: -146.530475 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 5.433 (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: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -512.755994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.755994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.614817 (E_RNA) where: Base-Base interactions energy: -376.239 where: short stacking energy: -137.498 Base-Backbone interact. energy: -1.986 local terms energy: -136.390611 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -506.398810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.398810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.784249 (E_RNA) where: Base-Base interactions energy: -376.222 where: short stacking energy: -141.712 Base-Backbone interact. energy: -0.140 local terms energy: -130.422620 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -452.419889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.419889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.062051 (E_RNA) where: Base-Base interactions energy: -330.157 where: short stacking energy: -132.987 Base-Backbone interact. energy: 1.967 local terms energy: -125.871340 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -369.814821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.814821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.627016 (E_RNA) where: Base-Base interactions energy: -281.343 where: short stacking energy: -106.563 Base-Backbone interact. energy: -0.527 local terms energy: -93.756806 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 5.812 (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: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -344.060432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.060432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.496295 (E_RNA) where: Base-Base interactions energy: -257.814 where: short stacking energy: -101.046 Base-Backbone interact. energy: 2.702 local terms energy: -99.384246 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 10.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -575.603649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.603649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.783331 (E_RNA) where: Base-Base interactions energy: -419.074 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.000 local terms energy: -156.708588 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -48.372 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: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -565.835870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.835870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.855489 (E_RNA) where: Base-Base interactions energy: -412.309 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.056 local terms energy: -153.490103 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -569.808926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.808926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.015651 (E_RNA) where: Base-Base interactions energy: -414.489 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.123 local terms energy: -155.403176 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -49.212 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: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -529.403807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.403807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.017649 (E_RNA) where: Base-Base interactions energy: -387.314 where: short stacking energy: -149.095 Base-Backbone interact. energy: -1.918 local terms energy: -141.929805 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -503.092133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.092133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.201277 (E_RNA) where: Base-Base interactions energy: -356.724 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.346 local terms energy: -147.130510 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -507.306582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.306582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.847346 (E_RNA) where: Base-Base interactions energy: -376.007 where: short stacking energy: -131.371 Base-Backbone interact. energy: 0.912 local terms energy: -132.752734 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -39.011 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: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -470.777074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.777074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.252202 (E_RNA) where: Base-Base interactions energy: -340.613 where: short stacking energy: -125.515 Base-Backbone interact. energy: -0.189 local terms energy: -131.450539 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -32.676 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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -480.449695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.449695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.488403 (E_RNA) where: Base-Base interactions energy: -351.648 where: short stacking energy: -123.299 Base-Backbone interact. energy: -0.690 local terms energy: -129.151133 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -406.919013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.919013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.421618 (E_RNA) where: Base-Base interactions energy: -296.678 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.244 local terms energy: -115.498847 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -373.221359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.221359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.517107 (E_RNA) where: Base-Base interactions energy: -268.932 where: short stacking energy: -94.338 Base-Backbone interact. energy: 2.677 local terms energy: -109.262385 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -24.231 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: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -572.241288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.241288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.289404 (E_RNA) where: Base-Base interactions energy: -420.906 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.135 local terms energy: -151.248074 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -46.649 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: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -576.991132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.991132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.317407 (E_RNA) where: Base-Base interactions energy: -415.774 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.111 local terms energy: -162.098843 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -563.063784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.063784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.141104 (E_RNA) where: Base-Base interactions energy: -410.586 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.001 local terms energy: -152.553778 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.989 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: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -519.246046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.246046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.689164 (E_RNA) where: Base-Base interactions energy: -388.840 where: short stacking energy: -147.729 Base-Backbone interact. energy: 1.192 local terms energy: -132.041041 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -520.452300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.452300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.650381 (E_RNA) where: Base-Base interactions energy: -383.904 where: short stacking energy: -148.470 Base-Backbone interact. energy: -0.657 local terms energy: -137.089342 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -38.253 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: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -506.022572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.022572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.751559 (E_RNA) where: Base-Base interactions energy: -372.490 where: short stacking energy: -132.567 Base-Backbone interact. energy: -0.633 local terms energy: -133.628505 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -35.691 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: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -474.380157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.380157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.307976 (E_RNA) where: Base-Base interactions energy: -349.903 where: short stacking energy: -131.539 Base-Backbone interact. energy: 2.274 local terms energy: -127.678139 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -443.045716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.045716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.429129 (E_RNA) where: Base-Base interactions energy: -331.435 where: short stacking energy: -121.513 Base-Backbone interact. energy: 0.191 local terms energy: -118.185397 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -474.082923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.082923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.594983 (E_RNA) where: Base-Base interactions energy: -347.829 where: short stacking energy: -127.937 Base-Backbone interact. energy: -0.369 local terms energy: -128.396810 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -36.878 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: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -366.337057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.337057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.153097 (E_RNA) where: Base-Base interactions energy: -276.598 where: short stacking energy: -94.898 Base-Backbone interact. energy: 1.069 local terms energy: -96.624850 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 5.816 (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: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -583.093757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.093757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.246642 (E_RNA) where: Base-Base interactions energy: -419.057 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.123 local terms energy: -164.066752 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -51.166 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: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -566.017397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.017397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.316537 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.008 local terms energy: -151.365445 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -558.432152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.432152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.549847 (E_RNA) where: Base-Base interactions energy: -408.850 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.002 local terms energy: -149.698061 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.302 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: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -513.860244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.860244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.161714 (E_RNA) where: Base-Base interactions energy: -381.690 where: short stacking energy: -148.458 Base-Backbone interact. energy: -0.196 local terms energy: -133.276189 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -519.696363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.696363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.104269 (E_RNA) where: Base-Base interactions energy: -379.530 where: short stacking energy: -140.393 Base-Backbone interact. energy: -0.040 local terms energy: -140.534736 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -37.233 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: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -510.459563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.459563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.080744 (E_RNA) where: Base-Base interactions energy: -372.878 where: short stacking energy: -136.798 Base-Backbone interact. energy: 3.121 local terms energy: -141.324114 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -38.434 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: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -469.350348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.350348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.908462 (E_RNA) where: Base-Base interactions energy: -339.315 where: short stacking energy: -128.701 Base-Backbone interact. energy: -0.407 local terms energy: -130.942731 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -433.228929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.228929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.184576 (E_RNA) where: Base-Base interactions energy: -320.308 where: short stacking energy: -112.141 Base-Backbone interact. energy: 1.615 local terms energy: -121.490897 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 6.956 (S_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: -470.771602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.771602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.878370 (E_RNA) where: Base-Base interactions energy: -352.369 where: short stacking energy: -126.654 Base-Backbone interact. energy: -0.813 local terms energy: -118.696398 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -362.463885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.463885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.535328 (E_RNA) where: Base-Base interactions energy: -266.986 where: short stacking energy: -95.418 Base-Backbone interact. energy: -0.533 local terms energy: -102.016508 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -576.982430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.982430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.327324 (E_RNA) where: Base-Base interactions energy: -418.367 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.919 local terms energy: -158.239686 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -572.588351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.588351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.692093 (E_RNA) where: Base-Base interactions energy: -406.589 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.007 local terms energy: -166.095263 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -556.397310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.397310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.697739 (E_RNA) where: Base-Base interactions energy: -407.166 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.289 local terms energy: -149.242668 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -523.639565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.639565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.627183 (E_RNA) where: Base-Base interactions energy: -378.191 where: short stacking energy: -144.820 Base-Backbone interact. energy: -0.460 local terms energy: -145.975904 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -491.811463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.811463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.047404 (E_RNA) where: Base-Base interactions energy: -357.844 where: short stacking energy: -136.410 Base-Backbone interact. energy: 1.672 local terms energy: -137.875584 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -475.578571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.578571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.076451 (E_RNA) where: Base-Base interactions energy: -345.511 where: short stacking energy: -127.977 Base-Backbone interact. energy: -1.916 local terms energy: -129.367494 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -463.546703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.546703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.375497 (E_RNA) where: Base-Base interactions energy: -338.576 where: short stacking energy: -128.031 Base-Backbone interact. energy: -0.179 local terms energy: -125.621144 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -36.530 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: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -481.610049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.610049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.027023 (E_RNA) where: Base-Base interactions energy: -341.103 where: short stacking energy: -122.455 Base-Backbone interact. energy: -1.008 local terms energy: -139.916049 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -35.712 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: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -412.344658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.344658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.394999 (E_RNA) where: Base-Base interactions energy: -305.173 where: short stacking energy: -111.034 Base-Backbone interact. energy: -0.527 local terms energy: -113.694671 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 7.050 (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: 275 Temperature: 1.350000 Total energy: -367.988999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.988999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.654727 (E_RNA) where: Base-Base interactions energy: -278.039 where: short stacking energy: -106.709 Base-Backbone interact. energy: -1.009 local terms energy: -97.607056 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 8.666 (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: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -582.380472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.380472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.173711 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.034 local terms energy: -168.763181 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -578.101522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.101522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.331589 (E_RNA) where: Base-Base interactions energy: -414.989 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.001 local terms energy: -163.343323 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -561.759761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.759761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.928883 (E_RNA) where: Base-Base interactions energy: -408.000 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.043 local terms energy: -153.886430 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -524.422387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.422387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.757479 (E_RNA) where: Base-Base interactions energy: -385.294 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.419 local terms energy: -139.330322 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -503.687966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.687966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.359882 (E_RNA) where: Base-Base interactions energy: -361.152 where: short stacking energy: -129.261 Base-Backbone interact. energy: -1.328 local terms energy: -142.995863 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -491.149495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.149495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.912125 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -138.119 Base-Backbone interact. energy: -1.076 local terms energy: -123.731162 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -483.585542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.585542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.798006 (E_RNA) where: Base-Base interactions energy: -356.174 where: short stacking energy: -129.370 Base-Backbone interact. energy: -0.622 local terms energy: -129.001811 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -466.532368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.532368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.058132 (E_RNA) where: Base-Base interactions energy: -353.258 where: short stacking energy: -133.666 Base-Backbone interact. energy: 0.085 local terms energy: -113.885564 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -31.436 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: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -423.774653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.774653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.111032 (E_RNA) where: Base-Base interactions energy: -309.201 where: short stacking energy: -124.799 Base-Backbone interact. energy: -0.711 local terms energy: -119.199175 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -359.016436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.016436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.478307 (E_RNA) where: Base-Base interactions energy: -271.327 where: short stacking energy: -109.118 Base-Backbone interact. energy: 2.482 local terms energy: -98.633510 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -23.580 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: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -586.651615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.651615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.952840 (E_RNA) where: Base-Base interactions energy: -419.587 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.157 local terms energy: -167.208827 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -572.995641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.995641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.520678 (E_RNA) where: Base-Base interactions energy: -415.446 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.044 local terms energy: -158.030989 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -557.162652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.162652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.322758 (E_RNA) where: Base-Base interactions energy: -406.404 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.045 local terms energy: -153.128043 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -528.705918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.705918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.680631 (E_RNA) where: Base-Base interactions energy: -382.906 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.749 local terms energy: -146.026354 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -499.767035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.767035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.573470 (E_RNA) where: Base-Base interactions energy: -360.724 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.947 local terms energy: -139.902608 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -501.412573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.412573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.575442 (E_RNA) where: Base-Base interactions energy: -371.799 where: short stacking energy: -142.820 Base-Backbone interact. energy: -0.176 local terms energy: -130.600937 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -485.606020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.606020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.154356 (E_RNA) where: Base-Base interactions energy: -351.582 where: short stacking energy: -133.120 Base-Backbone interact. energy: 7.693 local terms energy: -143.264805 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -36.554 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: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -473.675187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.675187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.704056 (E_RNA) where: Base-Base interactions energy: -356.430 where: short stacking energy: -127.585 Base-Backbone interact. energy: -0.641 local terms energy: -117.633170 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -31.544 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: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -432.679849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.679849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.439838 (E_RNA) where: Base-Base interactions energy: -310.436 where: short stacking energy: -131.933 Base-Backbone interact. energy: -0.829 local terms energy: -128.174350 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -358.401934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.401934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.402946 (E_RNA) where: Base-Base interactions energy: -267.183 where: short stacking energy: -99.835 Base-Backbone interact. energy: -0.213 local terms energy: -101.046332 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 10.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -575.352418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.352418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.580592 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.004 local terms energy: -163.086908 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -49.044 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: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -562.969186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.969186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.145284 (E_RNA) where: Base-Base interactions energy: -401.019 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.008 local terms energy: -162.118035 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -47.188 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: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -566.738178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.738178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.416809 (E_RNA) where: Base-Base interactions energy: -416.322 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.028 local terms energy: -154.110501 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -532.240520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.240520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.635865 (E_RNA) where: Base-Base interactions energy: -392.552 where: short stacking energy: -147.825 Base-Backbone interact. energy: 0.063 local terms energy: -140.146990 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -38.609 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: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -515.830922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.830922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.107340 (E_RNA) where: Base-Base interactions energy: -383.616 where: short stacking energy: -142.495 Base-Backbone interact. energy: 0.079 local terms energy: -132.570021 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -35.030 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: 278 Temperature: 1.150000 Total energy: -490.232397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.232397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.691854 (E_RNA) where: Base-Base interactions energy: -353.023 where: short stacking energy: -128.950 Base-Backbone interact. energy: -2.000 local terms energy: -137.668697 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -492.660703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.660703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.174288 (E_RNA) where: Base-Base interactions energy: -354.976 where: short stacking energy: -134.249 Base-Backbone interact. energy: 2.917 local terms energy: -141.114845 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -450.511633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.511633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.509765 (E_RNA) where: Base-Base interactions energy: -324.485 where: short stacking energy: -120.184 Base-Backbone interact. energy: 2.688 local terms energy: -132.238634 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -406.672735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.672735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.563097 (E_RNA) where: Base-Base interactions energy: -291.410 where: short stacking energy: -117.677 Base-Backbone interact. energy: 3.206 local terms energy: -122.358854 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -414.299272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.299272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.202427 (E_RNA) where: Base-Base interactions energy: -298.748 where: short stacking energy: -118.475 Base-Backbone interact. energy: -0.058 local terms energy: -119.396887 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -587.460234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.460234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682003 (E_RNA) where: Base-Base interactions energy: -419.800 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.003 local terms energy: -167.879241 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -566.718385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.718385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.085403 (E_RNA) where: Base-Base interactions energy: -409.658 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.002 local terms energy: -157.425530 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -47.962 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: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -561.914230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.914230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.088291 (E_RNA) where: Base-Base interactions energy: -409.707 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.011 local terms energy: -152.390452 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -531.709122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.709122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.074714 (E_RNA) where: Base-Base interactions energy: -388.630 where: short stacking energy: -145.466 Base-Backbone interact. energy: -1.032 local terms energy: -142.412903 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -519.829530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.829530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.949093 (E_RNA) where: Base-Base interactions energy: -380.383 where: short stacking energy: -140.833 Base-Backbone interact. energy: -0.388 local terms energy: -139.178506 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -509.132440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.132440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.536038 (E_RNA) where: Base-Base interactions energy: -370.538 where: short stacking energy: -139.583 Base-Backbone interact. energy: 1.719 local terms energy: -140.716851 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -486.921573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.921573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.652164 (E_RNA) where: Base-Base interactions energy: -350.954 where: short stacking energy: -134.053 Base-Backbone interact. energy: -1.168 local terms energy: -135.530535 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -39.751 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: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -454.396871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.396871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.348138 (E_RNA) where: Base-Base interactions energy: -331.223 where: short stacking energy: -121.747 Base-Backbone interact. energy: 1.045 local terms energy: -125.177883 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -416.884635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.884635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.688142 (E_RNA) where: Base-Base interactions energy: -295.389 where: short stacking energy: -103.647 Base-Backbone interact. energy: 1.180 local terms energy: -129.478764 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 6.804 (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: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -403.885974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.885974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.498191 (E_RNA) where: Base-Base interactions energy: -288.789 where: short stacking energy: -110.821 Base-Backbone interact. energy: 7.282 local terms energy: -129.990916 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -584.039315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.039315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.091215 (E_RNA) where: Base-Base interactions energy: -419.283 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.000 local terms energy: -164.807496 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -49.845 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: 280 Temperature: 0.950000 Total energy: -573.046844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.046844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.229458 (E_RNA) where: Base-Base interactions energy: -410.202 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.295 local terms energy: -162.732416 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.413 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: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -575.632523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.632523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.767988 (E_RNA) where: Base-Base interactions energy: -414.680 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.079 local terms energy: -161.008780 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -50.571 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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -520.966364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.966364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.571042 (E_RNA) where: Base-Base interactions energy: -376.674 where: short stacking energy: -136.487 Base-Backbone interact. energy: 1.620 local terms energy: -146.517545 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -37.353 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: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -519.241062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.241062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.690739 (E_RNA) where: Base-Base interactions energy: -387.567 where: short stacking energy: -142.629 Base-Backbone interact. energy: 1.597 local terms energy: -133.720769 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -32.238 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: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -494.508004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.508004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.167538 (E_RNA) where: Base-Base interactions energy: -367.185 where: short stacking energy: -132.848 Base-Backbone interact. energy: 1.886 local terms energy: -129.868233 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -509.795334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.795334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.515454 (E_RNA) where: Base-Base interactions energy: -385.986 where: short stacking energy: -141.071 Base-Backbone interact. energy: 1.145 local terms energy: -125.890504 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.720 (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: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -472.412785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.412785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.821547 (E_RNA) where: Base-Base interactions energy: -341.899 where: short stacking energy: -132.649 Base-Backbone interact. energy: 0.085 local terms energy: -133.006924 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 2.409 (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: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -435.107428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.107428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.513861 (E_RNA) where: Base-Base interactions energy: -312.734 where: short stacking energy: -114.645 Base-Backbone interact. energy: -0.481 local terms energy: -124.299147 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -367.495244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.495244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.902133 (E_RNA) where: Base-Base interactions energy: -267.457 where: short stacking energy: -98.666 Base-Backbone interact. energy: -0.671 local terms energy: -104.774212 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -580.213937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.213937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.266342 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.488 local terms energy: -164.923914 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -51.047 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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -572.914528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.914528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.021293 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -159.485 Base-Backbone interact. energy: -1.269 local terms energy: -164.011922 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -552.114513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.114513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.689251 (E_RNA) where: Base-Base interactions energy: -393.070 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.250 local terms energy: -159.369889 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -48.438 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: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -529.451117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.451117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.590627 (E_RNA) where: Base-Base interactions energy: -388.360 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.996 local terms energy: -140.234045 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -36.895 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: 281 Temperature: 1.100000 Total energy: -513.584332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.584332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.550237 (E_RNA) where: Base-Base interactions energy: -373.805 where: short stacking energy: -145.331 Base-Backbone interact. energy: 6.649 local terms energy: -147.393865 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -523.792329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.792329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.640009 (E_RNA) where: Base-Base interactions energy: -387.512 where: short stacking energy: -144.840 Base-Backbone interact. energy: 0.615 local terms energy: -138.255125 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -487.299477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.299477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.955734 (E_RNA) where: Base-Base interactions energy: -364.734 where: short stacking energy: -130.346 Base-Backbone interact. energy: -1.193 local terms energy: -123.128782 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -452.650875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.650875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.393728 (E_RNA) where: Base-Base interactions energy: -336.875 where: short stacking energy: -118.796 Base-Backbone interact. energy: 0.949 local terms energy: -120.467807 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 3.743 (S_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: 281 Temperature: 1.300000 Total energy: -440.818269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.818269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.511731 (E_RNA) where: Base-Base interactions energy: -320.506 where: short stacking energy: -127.682 Base-Backbone interact. energy: -0.504 local terms energy: -121.501426 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -343.795223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.795223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.024228 (E_RNA) where: Base-Base interactions energy: -258.169 where: short stacking energy: -93.855 Base-Backbone interact. energy: -0.978 local terms energy: -95.877104 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 11.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -580.258699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.258699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.390133 (E_RNA) where: Base-Base interactions energy: -414.066 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.001 local terms energy: -166.323212 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -49.770 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: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -578.889099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.889099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332488 (E_RNA) where: Base-Base interactions energy: -418.278 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.004 local terms energy: -161.050528 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -528.878140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.878140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.212259 (E_RNA) where: Base-Base interactions energy: -391.974 where: short stacking energy: -151.076 Base-Backbone interact. energy: 3.564 local terms energy: -140.802134 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -553.904657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.904657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.183663 (E_RNA) where: Base-Base interactions energy: -396.355 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.281 local terms energy: -157.547649 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -46.698 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: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -511.658302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.658302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.129865 (E_RNA) where: Base-Base interactions energy: -382.265 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.140 local terms energy: -131.209345 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -518.368042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.368042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.713996 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -149.683 Base-Backbone interact. energy: 1.563 local terms energy: -134.349537 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -507.557212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.557212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.797293 (E_RNA) where: Base-Base interactions energy: -376.406 where: short stacking energy: -140.087 Base-Backbone interact. energy: -0.521 local terms energy: -130.870359 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -476.271427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.271427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.600089 (E_RNA) where: Base-Base interactions energy: -342.591 where: short stacking energy: -124.083 Base-Backbone interact. energy: -0.432 local terms energy: -134.577785 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -435.189003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.189003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.968383 (E_RNA) where: Base-Base interactions energy: -316.402 where: short stacking energy: -125.677 Base-Backbone interact. energy: -0.812 local terms energy: -120.754425 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -32.732 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: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -359.312240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.312240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.765320 (E_RNA) where: Base-Base interactions energy: -269.518 where: short stacking energy: -98.369 Base-Backbone interact. energy: 2.398 local terms energy: -96.645191 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -582.833712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035312 (E_RNA) where: Base-Base interactions energy: -418.025 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.001 local terms energy: -165.009632 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -51.553 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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -566.637654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.637654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.762052 (E_RNA) where: Base-Base interactions energy: -405.183 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.429 local terms energy: -161.149392 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -517.960465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.960465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.310064 (E_RNA) where: Base-Base interactions energy: -386.731 where: short stacking energy: -148.688 Base-Backbone interact. energy: 5.381 local terms energy: -137.960447 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -36.130 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: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -553.827397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.827397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.928532 (E_RNA) where: Base-Base interactions energy: -399.498 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.440 local terms energy: -153.990900 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -509.919442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.919442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.730308 (E_RNA) where: Base-Base interactions energy: -380.124 where: short stacking energy: -139.866 Base-Backbone interact. energy: 2.570 local terms energy: -134.563543 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -524.009723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.009723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.200897 (E_RNA) where: Base-Base interactions energy: -396.028 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.545 local terms energy: -127.628087 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -35.685 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: 283 Temperature: 1.200000 Total energy: -496.304862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.304862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.623479 (E_RNA) where: Base-Base interactions energy: -359.186 where: short stacking energy: -131.285 Base-Backbone interact. energy: -0.977 local terms energy: -136.461131 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -461.992029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.992029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.349940 (E_RNA) where: Base-Base interactions energy: -352.086 where: short stacking energy: -137.290 Base-Backbone interact. energy: 8.366 local terms energy: -119.629589 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -431.043943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.043943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.793633 (E_RNA) where: Base-Base interactions energy: -314.231 where: short stacking energy: -126.827 Base-Backbone interact. energy: 2.278 local terms energy: -120.840574 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -348.041898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.041898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.855864 (E_RNA) where: Base-Base interactions energy: -263.312 where: short stacking energy: -104.394 Base-Backbone interact. energy: -1.142 local terms energy: -97.401478 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 13.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -574.277027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.277027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.643929 (E_RNA) where: Base-Base interactions energy: -408.849 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.011 local terms energy: -165.783700 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -50.553 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: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -563.075084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.075084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.090363 (E_RNA) where: Base-Base interactions energy: -405.158 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.052 local terms energy: -157.879754 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -563.131515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.131515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.401915 (E_RNA) where: Base-Base interactions energy: -396.050 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.214 local terms energy: -167.378044 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.270 (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: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -515.050223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.050223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.542659 (E_RNA) where: Base-Base interactions energy: -386.904 where: short stacking energy: -145.139 Base-Backbone interact. energy: 1.099 local terms energy: -129.738030 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -36.741 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: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -531.819445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.819445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.899036 (E_RNA) where: Base-Base interactions energy: -386.868 where: short stacking energy: -149.937 Base-Backbone interact. energy: 0.491 local terms energy: -145.521564 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -501.505375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.505375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.044359 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -141.159 Base-Backbone interact. energy: -0.287 local terms energy: -130.081990 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -37.029 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: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -495.779303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.779303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.854730 (E_RNA) where: Base-Base interactions energy: -362.577 where: short stacking energy: -136.420 Base-Backbone interact. energy: -0.755 local terms energy: -133.522653 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -37.826 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: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -452.230809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.230809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.269234 (E_RNA) where: Base-Base interactions energy: -336.500 where: short stacking energy: -130.692 Base-Backbone interact. energy: 1.771 local terms energy: -118.540660 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -429.408486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.408486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.978289 (E_RNA) where: Base-Base interactions energy: -317.954 where: short stacking energy: -114.734 Base-Backbone interact. energy: -0.166 local terms energy: -113.857801 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -327.958127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.958127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.643783 (E_RNA) where: Base-Base interactions energy: -228.641 where: short stacking energy: -80.442 Base-Backbone interact. energy: -0.360 local terms energy: -106.642959 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -582.828404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.828404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.879256 (E_RNA) where: Base-Base interactions energy: -418.881 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.000 local terms energy: -163.998132 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -577.045802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.045802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.201038 (E_RNA) where: Base-Base interactions energy: -409.245 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.002 local terms energy: -167.953718 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -48.063 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: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -567.383112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.383112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.490210 (E_RNA) where: Base-Base interactions energy: -412.980 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.027 local terms energy: -154.483567 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -521.873026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.873026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.089702 (E_RNA) where: Base-Base interactions energy: -382.628 where: short stacking energy: -137.155 Base-Backbone interact. energy: -0.244 local terms energy: -139.217593 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -524.355366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.355366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.132144 (E_RNA) where: Base-Base interactions energy: -393.483 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.581 local terms energy: -131.067951 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -38.544 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: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -500.695770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.695770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.257373 (E_RNA) where: Base-Base interactions energy: -365.703 where: short stacking energy: -123.451 Base-Backbone interact. energy: 0.206 local terms energy: -135.760355 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -33.172 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -491.565969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.565969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.146076 (E_RNA) where: Base-Base interactions energy: -360.586 where: short stacking energy: -141.954 Base-Backbone interact. energy: 0.875 local terms energy: -133.794287 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -459.596644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.596644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.724366 (E_RNA) where: Base-Base interactions energy: -336.683 where: short stacking energy: -117.609 Base-Backbone interact. energy: -0.144 local terms energy: -124.897436 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -30.329 Dist. restrs. and SS energy: 2.128 (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: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -439.933407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.933407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.397696 (E_RNA) where: Base-Base interactions energy: -309.609 where: short stacking energy: -112.414 Base-Backbone interact. energy: -0.102 local terms energy: -133.686009 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -328.514964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.514964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.373654 (E_RNA) where: Base-Base interactions energy: -252.639 where: short stacking energy: -80.681 Base-Backbone interact. energy: 2.667 local terms energy: -96.401779 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -15.774 Dist. restrs. and SS energy: 17.859 (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: 286 Temperature: 0.900000 Total energy: -580.393656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.393656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.565590 (E_RNA) where: Base-Base interactions energy: -415.691 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.087 local terms energy: -164.787516 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -575.553685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.553685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.825526 (E_RNA) where: Base-Base interactions energy: -410.855 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.877 local terms energy: -164.093819 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -47.971 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: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -562.394814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.394814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.564683 (E_RNA) where: Base-Base interactions energy: -405.784 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.001 local terms energy: -156.942855 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -531.785804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.785804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.260695 (E_RNA) where: Base-Base interactions energy: -394.433 where: short stacking energy: -149.419 Base-Backbone interact. energy: -0.200 local terms energy: -137.628024 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -40.307 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: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -521.862824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.862824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.441296 (E_RNA) where: Base-Base interactions energy: -389.217 where: short stacking energy: -146.911 Base-Backbone interact. energy: 6.854 local terms energy: -140.077723 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -33.814 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: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -483.726857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.726857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.856775 (E_RNA) where: Base-Base interactions energy: -354.392 where: short stacking energy: -128.126 Base-Backbone interact. energy: 0.159 local terms energy: -131.624194 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 2.130 (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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -479.337251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.337251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.592032 (E_RNA) where: Base-Base interactions energy: -345.839 where: short stacking energy: -127.798 Base-Backbone interact. energy: -1.175 local terms energy: -134.577706 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -441.408553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.408553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.228839 (E_RNA) where: Base-Base interactions energy: -332.600 where: short stacking energy: -122.730 Base-Backbone interact. energy: -0.239 local terms energy: -114.389794 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -447.119480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.119480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.316249 (E_RNA) where: Base-Base interactions energy: -325.609 where: short stacking energy: -125.610 Base-Backbone interact. energy: 0.540 local terms energy: -125.247991 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -350.879141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.879141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.704297 (E_RNA) where: Base-Base interactions energy: -258.353 where: short stacking energy: -83.039 Base-Backbone interact. energy: -0.601 local terms energy: -104.750823 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 12.825 (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: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -578.263932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.263932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.386079 (E_RNA) where: Base-Base interactions energy: -419.331 where: short stacking energy: -168.651 Base-Backbone interact. energy: 1.042 local terms energy: -160.097392 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.748 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: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -569.188292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.188292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.255425 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.118 local terms energy: -149.526761 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -48.996 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: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -570.167375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.167375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.473196 (E_RNA) where: Base-Base interactions energy: -407.443 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.001 local terms energy: -163.028617 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -538.747083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.747083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.224524 (E_RNA) where: Base-Base interactions energy: -393.248 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.827 local terms energy: -145.989015 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -521.203278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.203278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.562926 (E_RNA) where: Base-Base interactions energy: -381.535 where: short stacking energy: -146.582 Base-Backbone interact. energy: 1.060 local terms energy: -141.088621 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -38.177 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: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -504.501623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.501623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.840050 (E_RNA) where: Base-Base interactions energy: -375.662 where: short stacking energy: -142.309 Base-Backbone interact. energy: -0.402 local terms energy: -128.775915 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -35.405 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: 287 Temperature: 1.200000 Total energy: -505.501603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.501603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.475837 (E_RNA) where: Base-Base interactions energy: -368.013 where: short stacking energy: -135.649 Base-Backbone interact. energy: -0.671 local terms energy: -138.244384 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -428.591394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.591394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.949170 (E_RNA) where: Base-Base interactions energy: -321.221 where: short stacking energy: -116.900 Base-Backbone interact. energy: 0.378 local terms energy: -111.648713 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -436.888228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.888228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.506740 (E_RNA) where: Base-Base interactions energy: -317.142 where: short stacking energy: -120.441 Base-Backbone interact. energy: 0.623 local terms energy: -122.988459 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -320.668641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.668641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.493929 (E_RNA) where: Base-Base interactions energy: -233.958 where: short stacking energy: -93.978 Base-Backbone interact. energy: -2.200 local terms energy: -94.335462 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 9.825 (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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -578.916657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.916657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.075615 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.013 local terms energy: -161.634833 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -576.641710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.641710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.826983 (E_RNA) where: Base-Base interactions energy: -414.558 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.561 local terms energy: -161.708453 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -562.792508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.792508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.865518 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.577 local terms energy: -157.175249 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -47.362 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: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -530.594667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.594667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.880664 (E_RNA) where: Base-Base interactions energy: -393.649 where: short stacking energy: -148.306 Base-Backbone interact. energy: 0.788 local terms energy: -138.019952 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -506.048396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.048396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.411443 (E_RNA) where: Base-Base interactions energy: -376.022 where: short stacking energy: -141.336 Base-Backbone interact. energy: 4.164 local terms energy: -134.553903 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -503.217649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.217649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.872528 (E_RNA) where: Base-Base interactions energy: -372.812 where: short stacking energy: -135.640 Base-Backbone interact. energy: -0.884 local terms energy: -130.175957 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -497.564852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.564852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.186195 (E_RNA) where: Base-Base interactions energy: -377.907 where: short stacking energy: -140.594 Base-Backbone interact. energy: 3.029 local terms energy: -123.307845 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -427.244898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.244898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.952529 (E_RNA) where: Base-Base interactions energy: -307.487 where: short stacking energy: -115.476 Base-Backbone interact. energy: 5.603 local terms energy: -130.068880 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -449.879285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.879285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.252948 (E_RNA) where: Base-Base interactions energy: -334.283 where: short stacking energy: -130.058 Base-Backbone interact. energy: 3.001 local terms energy: -119.970523 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 1.374 (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: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -340.703477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.703477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.449308 (E_RNA) where: Base-Base interactions energy: -246.683 where: short stacking energy: -93.706 Base-Backbone interact. energy: -0.622 local terms energy: -104.143644 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 10.746 (S_DIST_RNA) chem. 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: -579.614036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.614036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889545 (E_RNA) where: Base-Base interactions energy: -411.253 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.001 local terms energy: -168.635098 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -52.295 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: 289 Temperature: 0.950000 Total energy: -566.595328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.595328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.778167 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.014 local terms energy: -156.338229 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -45.743 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: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -559.216427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.216427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.351491 (E_RNA) where: Base-Base interactions energy: -406.955 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.003 local terms energy: -152.392922 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -528.176889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.176889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.518756 (E_RNA) where: Base-Base interactions energy: -381.083 where: short stacking energy: -140.854 Base-Backbone interact. energy: -0.825 local terms energy: -146.611394 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -493.871035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.871035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.391886 (E_RNA) where: Base-Base interactions energy: -352.132 where: short stacking energy: -133.720 Base-Backbone interact. energy: -1.451 local terms energy: -141.808516 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 1.521 (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: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -504.232125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.232125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.931865 (E_RNA) where: Base-Base interactions energy: -366.582 where: short stacking energy: -136.620 Base-Backbone interact. energy: -1.000 local terms energy: -139.140105 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -490.195601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.195601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.063432 (E_RNA) where: Base-Base interactions energy: -363.811 where: short stacking energy: -138.377 Base-Backbone interact. energy: 0.948 local terms energy: -129.200502 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -418.101321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.101321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.453791 (E_RNA) where: Base-Base interactions energy: -301.944 where: short stacking energy: -109.675 Base-Backbone interact. energy: 1.032 local terms energy: -123.781973 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -436.174735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.174735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.434481 (E_RNA) where: Base-Base interactions energy: -329.157 where: short stacking energy: -115.025 Base-Backbone interact. energy: 0.754 local terms energy: -110.031560 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -27.693 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: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -336.661563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.661563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.557836 (E_RNA) where: Base-Base interactions energy: -266.761 where: short stacking energy: -84.439 Base-Backbone interact. energy: -0.599 local terms energy: -77.198747 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -15.743 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -585.214533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.214533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.515337 (E_RNA) where: Base-Base interactions energy: -420.902 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.124 local terms energy: -164.489448 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -560.440836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.440836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.489205 (E_RNA) where: Base-Base interactions energy: -401.707 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.020 local terms energy: -158.847812 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.048 (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: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -573.379296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.379296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.507936 (E_RNA) where: Base-Base interactions energy: -410.832 where: short stacking energy: -164.476 Base-Backbone interact. energy: 0.169 local terms energy: -162.845114 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -523.783088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.783088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.917148 (E_RNA) where: Base-Base interactions energy: -379.914 where: short stacking energy: -136.990 Base-Backbone interact. energy: -0.386 local terms energy: -143.617387 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -512.677932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.677932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.179192 (E_RNA) where: Base-Base interactions energy: -378.950 where: short stacking energy: -133.410 Base-Backbone interact. energy: -0.116 local terms energy: -134.322052 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -494.532103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.532103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.028132 (E_RNA) where: Base-Base interactions energy: -352.712 where: short stacking energy: -129.004 Base-Backbone interact. energy: 3.753 local terms energy: -146.069184 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -34.982 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: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -501.194495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.194495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.031667 (E_RNA) where: Base-Base interactions energy: -360.944 where: short stacking energy: -136.700 Base-Backbone interact. energy: -1.327 local terms energy: -140.760084 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 1.837 (S_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: 290 Temperature: 1.250000 Total energy: -413.594377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.594377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.741496 (E_RNA) where: Base-Base interactions energy: -296.062 where: short stacking energy: -112.664 Base-Backbone interact. energy: -0.922 local terms energy: -123.068226 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -436.305578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.305578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.637190 (E_RNA) where: Base-Base interactions energy: -311.244 where: short stacking energy: -108.980 Base-Backbone interact. energy: 0.438 local terms energy: -126.831613 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -26.754 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: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -339.290065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.290065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.703648 (E_RNA) where: Base-Base interactions energy: -248.523 where: short stacking energy: -88.291 Base-Backbone interact. energy: -0.304 local terms energy: -96.876630 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -16.880 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: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -581.848738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.848738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.975618 (E_RNA) where: Base-Base interactions energy: -415.951 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.053 local terms energy: -165.971652 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -51.134 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: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -569.548947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.548947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.570077 (E_RNA) where: Base-Base interactions energy: -411.827 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.042 local terms energy: -157.700735 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -561.829892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.829892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.527819 (E_RNA) where: Base-Base interactions energy: -401.554 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.577 local terms energy: -160.610463 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.698 (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: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -500.845375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.845375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.877919 (E_RNA) where: Base-Base interactions energy: -360.355 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.848 local terms energy: -142.674700 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 3.033 (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: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -525.814784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.814784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.495457 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -151.423 Base-Backbone interact. energy: 0.722 local terms energy: -141.597092 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -501.006044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.006044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.484665 (E_RNA) where: Base-Base interactions energy: -388.664 where: short stacking energy: -141.406 Base-Backbone interact. energy: 2.629 local terms energy: -115.450534 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -30.816 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: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -455.537975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.537975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.718891 (E_RNA) where: Base-Base interactions energy: -342.230 where: short stacking energy: -124.314 Base-Backbone interact. energy: -0.128 local terms energy: -114.361350 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -31.429 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: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -453.373152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.373152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.713958 (E_RNA) where: Base-Base interactions energy: -315.070 where: short stacking energy: -131.122 Base-Backbone interact. energy: 1.023 local terms energy: -143.666751 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -404.439473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.439473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.178388 (E_RNA) where: Base-Base interactions energy: -288.152 where: short stacking energy: -99.234 Base-Backbone interact. energy: 3.155 local terms energy: -122.640114 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -350.775708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.775708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.513775 (E_RNA) where: Base-Base interactions energy: -254.533 where: short stacking energy: -78.572 Base-Backbone interact. energy: 1.708 local terms energy: -105.688253 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -572.131705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.131705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.315747 (E_RNA) where: Base-Base interactions energy: -405.540 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.289 local terms energy: -166.486449 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -567.799961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.799961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.214714 (E_RNA) where: Base-Base interactions energy: -411.550 where: short stacking energy: -161.732 Base-Backbone interact. energy: 0.354 local terms energy: -157.019329 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -561.959948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.959948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.144195 (E_RNA) where: Base-Base interactions energy: -403.164 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.006 local terms energy: -158.974185 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -51.129 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -518.768133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.768133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.816668 (E_RNA) where: Base-Base interactions energy: -375.521 where: short stacking energy: -140.611 Base-Backbone interact. energy: -0.676 local terms energy: -143.619646 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -41.935 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: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -504.066348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.066348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.999973 (E_RNA) where: Base-Base interactions energy: -371.648 where: short stacking energy: -139.866 Base-Backbone interact. energy: -1.243 local terms energy: -132.109458 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -35.747 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: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -516.789722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.789722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921030 (E_RNA) where: Base-Base interactions energy: -377.805 where: short stacking energy: -133.448 Base-Backbone interact. energy: -1.487 local terms energy: -137.628806 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -35.555 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: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -474.036509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.036509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.434026 (E_RNA) where: Base-Base interactions energy: -351.121 where: short stacking energy: -123.185 Base-Backbone interact. energy: 1.589 local terms energy: -124.902131 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -465.427236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.427236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.436852 (E_RNA) where: Base-Base interactions energy: -335.113 where: short stacking energy: -134.938 Base-Backbone interact. energy: 1.716 local terms energy: -135.039801 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -400.848730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.848730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.166660 (E_RNA) where: Base-Base interactions energy: -294.904 where: short stacking energy: -119.553 Base-Backbone interact. energy: -0.115 local terms energy: -115.561931 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -356.712526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.712526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.442454 (E_RNA) where: Base-Base interactions energy: -256.942 where: short stacking energy: -87.840 Base-Backbone interact. energy: -0.890 local terms energy: -107.609874 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 8.730 (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: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -575.003727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.003727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.321262 (E_RNA) where: Base-Base interactions energy: -408.613 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.314 local terms energy: -166.394003 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -49.728 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: 293 Temperature: 0.950000 Total energy: -568.999507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.999507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.057873 (E_RNA) where: Base-Base interactions energy: -408.769 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.073 local terms energy: -160.215894 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -560.647554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.647554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.734999 (E_RNA) where: Base-Base interactions energy: -402.308 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.027 local terms energy: -158.399555 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -529.550951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.550951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.442364 (E_RNA) where: Base-Base interactions energy: -391.876 where: short stacking energy: -154.781 Base-Backbone interact. energy: -1.319 local terms energy: -137.247010 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -506.838250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.838250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.326197 (E_RNA) where: Base-Base interactions energy: -375.344 where: short stacking energy: -141.922 Base-Backbone interact. energy: -0.268 local terms energy: -131.714126 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -37.766 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: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -506.518066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.518066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.909757 (E_RNA) where: Base-Base interactions energy: -362.321 where: short stacking energy: -130.201 Base-Backbone interact. energy: -0.041 local terms energy: -146.200820 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -441.873093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.873093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.367348 (E_RNA) where: Base-Base interactions energy: -327.170 where: short stacking energy: -123.604 Base-Backbone interact. energy: 0.269 local terms energy: -118.465640 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 3.494 (S_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: 293 Temperature: 1.250000 Total energy: -404.019780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.019780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.989765 (E_RNA) where: Base-Base interactions energy: -300.411 where: short stacking energy: -108.767 Base-Backbone interact. energy: 3.058 local terms energy: -109.922042 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -466.158549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.158549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.240740 (E_RNA) where: Base-Base interactions energy: -338.445 where: short stacking energy: -125.494 Base-Backbone interact. energy: -0.834 local terms energy: -129.962600 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -341.987003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.987003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.590145 (E_RNA) where: Base-Base interactions energy: -251.001 where: short stacking energy: -89.001 Base-Backbone interact. energy: -0.268 local terms energy: -98.321251 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 7.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -572.851834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.851834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.074103 (E_RNA) where: Base-Base interactions energy: -412.253 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.007 local terms energy: -160.814326 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -556.653766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.653766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.080113 (E_RNA) where: Base-Base interactions energy: -403.078 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.112 local terms energy: -153.890606 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -46.634 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: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -561.021204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.021204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.187737 (E_RNA) where: Base-Base interactions energy: -404.039 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.003 local terms energy: -158.216217 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -536.196564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.196564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.648584 (E_RNA) where: Base-Base interactions energy: -391.870 where: short stacking energy: -153.076 Base-Backbone interact. energy: 0.559 local terms energy: -145.337830 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -40.062 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: 294 Temperature: 1.100000 Total energy: -519.636725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.636725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.450667 (E_RNA) where: Base-Base interactions energy: -389.807 where: short stacking energy: -144.547 Base-Backbone interact. energy: -1.688 local terms energy: -129.097135 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -503.743201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.743201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.114517 (E_RNA) where: Base-Base interactions energy: -364.867 where: short stacking energy: -132.203 Base-Backbone interact. energy: -1.364 local terms energy: -137.883099 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -452.173184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.173184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.989186 (E_RNA) where: Base-Base interactions energy: -337.382 where: short stacking energy: -125.556 Base-Backbone interact. energy: 2.284 local terms energy: -120.891108 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 3.816 (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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -413.661883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.661883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.998425 (E_RNA) where: Base-Base interactions energy: -339.883 where: short stacking energy: -114.152 Base-Backbone interact. energy: 7.563 local terms energy: -86.678703 where: bonds (distance) C4'-P energy: -8.127 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 5.337 (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: 294 Temperature: 1.300000 Total energy: -473.743319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.743319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.251936 (E_RNA) where: Base-Base interactions energy: -341.972 where: short stacking energy: -132.849 Base-Backbone interact. energy: -1.105 local terms energy: -134.175048 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 3.509 (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: 294 Temperature: 1.350000 Total energy: -381.428549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.428549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.639784 (E_RNA) where: Base-Base interactions energy: -276.442 where: short stacking energy: -104.353 Base-Backbone interact. energy: -0.512 local terms energy: -113.685294 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 9.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -577.110889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.110889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.259483 (E_RNA) where: Base-Base interactions energy: -415.309 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.003 local terms energy: -161.947343 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -48.539 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: 295 Temperature: 0.950000 Total energy: -583.500441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.500441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.792816 (E_RNA) where: Base-Base interactions energy: -419.301 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.292 local terms energy: -164.200545 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -51.257 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: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -556.090520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.090520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.213577 (E_RNA) where: Base-Base interactions energy: -413.031 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.034 local terms energy: -143.147948 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -45.394 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: 295 Temperature: 1.050000 Total energy: -522.590847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.590847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.298172 (E_RNA) where: Base-Base interactions energy: -386.991 where: short stacking energy: -145.307 Base-Backbone interact. energy: 0.006 local terms energy: -136.313147 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -37.643 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: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -511.720372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.720372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.101441 (E_RNA) where: Base-Base interactions energy: -372.157 where: short stacking energy: -141.581 Base-Backbone interact. energy: 0.264 local terms energy: -141.671408 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -469.266303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.266303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.602514 (E_RNA) where: Base-Base interactions energy: -344.158 where: short stacking energy: -127.131 Base-Backbone interact. energy: -0.762 local terms energy: -129.681862 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 5.336 (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: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -501.018756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.018756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.385588 (E_RNA) where: Base-Base interactions energy: -379.054 where: short stacking energy: -142.315 Base-Backbone interact. energy: 0.280 local terms energy: -122.611487 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -38.342 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: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -472.706325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.706325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.979613 (E_RNA) where: Base-Base interactions energy: -347.197 where: short stacking energy: -126.110 Base-Backbone interact. energy: -1.883 local terms energy: -123.899254 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -31.130 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: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -375.745840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.745840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.594402 (E_RNA) where: Base-Base interactions energy: -286.786 where: short stacking energy: -109.807 Base-Backbone interact. energy: -0.022 local terms energy: -98.787068 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 9.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -363.084149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.084149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.224477 (E_RNA) where: Base-Base interactions energy: -264.628 where: short stacking energy: -96.452 Base-Backbone interact. energy: -0.509 local terms energy: -111.088099 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 13.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -581.323298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.323298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.469925 (E_RNA) where: Base-Base interactions energy: -420.303 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.002 local terms energy: -161.165258 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -568.122246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.122246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.417518 (E_RNA) where: Base-Base interactions energy: -413.982 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.128 local terms energy: -154.996609 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -558.688226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.688226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.969009 (E_RNA) where: Base-Base interactions energy: -406.954 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.005 local terms energy: -152.009427 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -508.339728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.339728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.227439 (E_RNA) where: Base-Base interactions energy: -363.016 where: short stacking energy: -138.815 Base-Backbone interact. energy: -0.305 local terms energy: -146.537157 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -506.092816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.092816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.329487 (E_RNA) where: Base-Base interactions energy: -369.731 where: short stacking energy: -140.458 Base-Backbone interact. energy: -1.271 local terms energy: -136.898005 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -475.832637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.832637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.532076 (E_RNA) where: Base-Base interactions energy: -358.427 where: short stacking energy: -129.911 Base-Backbone interact. energy: -0.307 local terms energy: -118.798255 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 1.699 (S_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: 296 Temperature: 1.200000 Total energy: -495.153496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.153496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.014597 (E_RNA) where: Base-Base interactions energy: -366.114 where: short stacking energy: -140.518 Base-Backbone interact. energy: 3.195 local terms energy: -135.095798 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 2.861 (S_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: 296 Temperature: 1.250000 Total energy: -496.129953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.129953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.457379 (E_RNA) where: Base-Base interactions energy: -364.354 where: short stacking energy: -131.535 Base-Backbone interact. energy: 1.697 local terms energy: -133.800943 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -378.185525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.185525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.848516 (E_RNA) where: Base-Base interactions energy: -282.299 where: short stacking energy: -105.000 Base-Backbone interact. energy: 1.486 local terms energy: -105.035631 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -363.568992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.568992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.094621 (E_RNA) where: Base-Base interactions energy: -269.997 where: short stacking energy: -100.629 Base-Backbone interact. energy: 1.328 local terms energy: -100.425268 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 5.526 (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: 297 Temperature: 0.900000 Total energy: -578.096352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.096352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200027 (E_RNA) where: Base-Base interactions energy: -416.088 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.208 local terms energy: -161.904393 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -47.676 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: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -568.807284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.807284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.221188 (E_RNA) where: Base-Base interactions energy: -411.125 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.243 local terms energy: -157.853348 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -48.666 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: 297 Temperature: 1.000000 Total energy: -567.299227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.299227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.736461 (E_RNA) where: Base-Base interactions energy: -409.731 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.001 local terms energy: -158.003957 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -518.145974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.145974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.162873 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -141.943 Base-Backbone interact. energy: -0.494 local terms energy: -137.213775 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -515.788184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.788184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.000692 (E_RNA) where: Base-Base interactions energy: -372.397 where: short stacking energy: -144.024 Base-Backbone interact. energy: -2.010 local terms energy: -141.593610 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -477.881712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.881712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.702176 (E_RNA) where: Base-Base interactions energy: -344.057 where: short stacking energy: -133.357 Base-Backbone interact. energy: 0.219 local terms energy: -136.863880 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -488.312228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.312228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.666173 (E_RNA) where: Base-Base interactions energy: -361.710 where: short stacking energy: -127.507 Base-Backbone interact. energy: 0.436 local terms energy: -128.392357 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -474.296978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.296978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.651537 (E_RNA) where: Base-Base interactions energy: -341.858 where: short stacking energy: -129.731 Base-Backbone interact. energy: 2.474 local terms energy: -138.267790 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -395.282493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.282493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.075350 (E_RNA) where: Base-Base interactions energy: -281.814 where: short stacking energy: -109.606 Base-Backbone interact. energy: -0.152 local terms energy: -116.109677 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -368.380040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.380040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.318726 (E_RNA) where: Base-Base interactions energy: -270.536 where: short stacking energy: -88.870 Base-Backbone interact. energy: -0.258 local terms energy: -104.524983 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -15.096 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -583.887557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.887557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.017366 (E_RNA) where: Base-Base interactions energy: -415.170 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.001 local terms energy: -168.846760 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -50.354 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: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -574.022328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.022328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.285391 (E_RNA) where: Base-Base interactions energy: -412.161 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.002 local terms energy: -162.121533 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -577.804096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.804096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.956853 (E_RNA) where: Base-Base interactions energy: -419.551 where: short stacking energy: -173.849 Base-Backbone interact. energy: -0.001 local terms energy: -159.012133 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -511.087115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.087115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.158079 (E_RNA) where: Base-Base interactions energy: -379.615 where: short stacking energy: -138.100 Base-Backbone interact. energy: -0.889 local terms energy: -130.654784 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -504.265832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.265832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.563811 (E_RNA) where: Base-Base interactions energy: -369.230 where: short stacking energy: -143.141 Base-Backbone interact. energy: -1.379 local terms energy: -135.955123 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -468.988245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.988245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.976831 (E_RNA) where: Base-Base interactions energy: -342.602 where: short stacking energy: -128.846 Base-Backbone interact. energy: -0.991 local terms energy: -129.383823 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -502.569446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.569446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.259447 (E_RNA) where: Base-Base interactions energy: -382.618 where: short stacking energy: -137.714 Base-Backbone interact. energy: -0.878 local terms energy: -119.763491 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -38.499 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: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -473.326083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.326083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.675089 (E_RNA) where: Base-Base interactions energy: -346.956 where: short stacking energy: -130.873 Base-Backbone interact. energy: -1.284 local terms energy: -128.434505 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -36.321 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: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -372.115437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.115437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.356611 (E_RNA) where: Base-Base interactions energy: -278.336 where: short stacking energy: -103.585 Base-Backbone interact. energy: -0.169 local terms energy: -100.851082 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -23.266 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: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -390.583260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.583260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.611222 (E_RNA) where: Base-Base interactions energy: -289.138 where: short stacking energy: -108.518 Base-Backbone interact. energy: 1.388 local terms energy: -104.861581 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -576.983630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.983630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.125281 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.079 local terms energy: -157.012908 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -49.331 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: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -573.140302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.140302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.429905 (E_RNA) where: Base-Base interactions energy: -406.888 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.001 local terms energy: -166.541130 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -550.144726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.144726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.578959 (E_RNA) where: Base-Base interactions energy: -404.355 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.047 local terms energy: -146.177162 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -46.995 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: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -518.910527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.910527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.257645 (E_RNA) where: Base-Base interactions energy: -376.575 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.612 local terms energy: -142.071311 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -498.841103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.841103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.177353 (E_RNA) where: Base-Base interactions energy: -377.290 where: short stacking energy: -139.845 Base-Backbone interact. energy: 0.211 local terms energy: -122.098034 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -31.323 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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -501.627607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.627607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.956357 (E_RNA) where: Base-Base interactions energy: -367.018 where: short stacking energy: -134.721 Base-Backbone interact. energy: -1.557 local terms energy: -133.382093 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -35.885 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: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -467.164812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.164812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.912579 (E_RNA) where: Base-Base interactions energy: -335.747 where: short stacking energy: -124.906 Base-Backbone interact. energy: -0.139 local terms energy: -132.026391 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -456.091551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.091551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.316685 (E_RNA) where: Base-Base interactions energy: -342.845 where: short stacking energy: -123.392 Base-Backbone interact. energy: -1.967 local terms energy: -112.503903 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -34.055 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: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -365.868795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.868795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.551092 (E_RNA) where: Base-Base interactions energy: -256.853 where: short stacking energy: -90.971 Base-Backbone interact. energy: 0.609 local terms energy: -116.307657 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -395.261186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.261186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.613160 (E_RNA) where: Base-Base interactions energy: -290.094 where: short stacking energy: -100.836 Base-Backbone interact. energy: 2.393 local terms energy: -111.912248 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -578.292570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.292570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.361827 (E_RNA) where: Base-Base interactions energy: -409.503 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.001 local terms energy: -168.858520 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.689 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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -566.295363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.295363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.535742 (E_RNA) where: Base-Base interactions energy: -410.434 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.055 local terms energy: -156.046104 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -50.381 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: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -554.205653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.205653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.504353 (E_RNA) where: Base-Base interactions energy: -394.659 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.010 local terms energy: -159.835071 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -46.870 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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -531.992133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.992133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.507051 (E_RNA) where: Base-Base interactions energy: -389.998 where: short stacking energy: -147.563 Base-Backbone interact. energy: -1.941 local terms energy: -140.568470 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -38.319 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: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -518.879644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.879644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.919982 (E_RNA) where: Base-Base interactions energy: -384.906 where: short stacking energy: -146.309 Base-Backbone interact. energy: 0.145 local terms energy: -135.159201 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -491.890606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.890606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.551028 (E_RNA) where: Base-Base interactions energy: -360.242 where: short stacking energy: -134.272 Base-Backbone interact. energy: 0.807 local terms energy: -133.116117 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -488.740928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.740928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.920793 (E_RNA) where: Base-Base interactions energy: -360.831 where: short stacking energy: -135.797 Base-Backbone interact. energy: -1.280 local terms energy: -126.809294 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -454.987318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.987318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.663669 (E_RNA) where: Base-Base interactions energy: -336.167 where: short stacking energy: -124.314 Base-Backbone interact. energy: 3.362 local terms energy: -124.858406 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -392.066688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.066688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.020353 (E_RNA) where: Base-Base interactions energy: -275.519 where: short stacking energy: -108.443 Base-Backbone interact. energy: 1.265 local terms energy: -124.765887 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -25.326 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: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -394.351900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.351900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.366338 (E_RNA) where: Base-Base interactions energy: -288.458 where: short stacking energy: -105.843 Base-Backbone interact. energy: 0.178 local terms energy: -109.086264 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -572.854039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.854039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.980879 (E_RNA) where: Base-Base interactions energy: -413.789 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.002 local terms energy: -159.190088 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -48.606 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: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -572.167309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.167309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356906 (E_RNA) where: Base-Base interactions energy: -409.424 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.009 local terms energy: -162.924252 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -48.242 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: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -563.495592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.495592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.712484 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.027 local terms energy: -158.799418 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -523.610511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.610511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.218838 (E_RNA) where: Base-Base interactions energy: -388.421 where: short stacking energy: -147.621 Base-Backbone interact. energy: 0.666 local terms energy: -137.463938 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -500.256684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.256684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.544725 (E_RNA) where: Base-Base interactions energy: -364.650 where: short stacking energy: -137.863 Base-Backbone interact. energy: -0.747 local terms energy: -135.147812 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -482.453153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.453153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.700359 (E_RNA) where: Base-Base interactions energy: -360.446 where: short stacking energy: -135.171 Base-Backbone interact. energy: -0.440 local terms energy: -122.813739 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -32.177 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: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -468.698296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.698296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.381830 (E_RNA) where: Base-Base interactions energy: -337.226 where: short stacking energy: -124.246 Base-Backbone interact. energy: -0.639 local terms energy: -136.516453 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 5.684 (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: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -463.897570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.897570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.478429 (E_RNA) where: Base-Base interactions energy: -348.181 where: short stacking energy: -129.124 Base-Backbone interact. energy: -0.133 local terms energy: -117.164507 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -374.993433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.993433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.253831 (E_RNA) where: Base-Base interactions energy: -263.401 where: short stacking energy: -96.281 Base-Backbone interact. energy: 1.888 local terms energy: -123.740960 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 10.260 (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: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -410.563080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.563080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.164817 (E_RNA) where: Base-Base interactions energy: -302.369 where: short stacking energy: -107.849 Base-Backbone interact. energy: -1.325 local terms energy: -113.470943 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -32.158 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: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -582.648258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.648258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.845967 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.001 local terms energy: -164.369839 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -51.164 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: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -566.654085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.654085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.082026 (E_RNA) where: Base-Base interactions energy: -409.097 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.004 local terms energy: -157.981895 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -50.769 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: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -520.301278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.301278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.461548 (E_RNA) where: Base-Base interactions energy: -372.508 where: short stacking energy: -139.537 Base-Backbone interact. energy: -2.035 local terms energy: -145.918835 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -562.238385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.238385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.547408 (E_RNA) where: Base-Base interactions energy: -412.903 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.008 local terms energy: -149.636881 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -521.834067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.834067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.869270 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -150.766 Base-Backbone interact. energy: -0.816 local terms energy: -125.972443 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -497.478423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.478423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.142278 (E_RNA) where: Base-Base interactions energy: -361.676 where: short stacking energy: -130.977 Base-Backbone interact. energy: -0.653 local terms energy: -135.813482 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -36.578 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: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -474.455073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.455073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.815835 (E_RNA) where: Base-Base interactions energy: -350.434 where: short stacking energy: -130.125 Base-Backbone interact. energy: -0.502 local terms energy: -123.879463 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -36.640 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: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -475.963364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.963364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.386911 (E_RNA) where: Base-Base interactions energy: -351.559 where: short stacking energy: -128.923 Base-Backbone interact. energy: 0.683 local terms energy: -125.511345 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -33.152 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: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -384.885309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.885309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.218325 (E_RNA) where: Base-Base interactions energy: -278.422 where: short stacking energy: -100.309 Base-Backbone interact. energy: -0.012 local terms energy: -111.784026 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -372.599649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.599649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.570655 (E_RNA) where: Base-Base interactions energy: -279.142 where: short stacking energy: -108.058 Base-Backbone interact. energy: 0.883 local terms energy: -106.311661 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -28.939 Dist. restrs. and SS energy: 11.971 (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: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -572.865185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.865185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.254165 (E_RNA) where: Base-Base interactions energy: -412.784 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.277 local terms energy: -160.193788 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -575.625336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.625336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.774093 (E_RNA) where: Base-Base interactions energy: -409.350 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.806 local terms energy: -165.617903 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -536.760703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.760703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.276230 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.000 local terms energy: -136.271125 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -39.269 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: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -545.375785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.375785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.860281 (E_RNA) where: Base-Base interactions energy: -392.138 where: short stacking energy: -154.221 Base-Backbone interact. energy: 0.960 local terms energy: -154.682488 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -44.851 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: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -513.454525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.454525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.990743 (E_RNA) where: Base-Base interactions energy: -376.729 where: short stacking energy: -145.296 Base-Backbone interact. energy: 0.218 local terms energy: -139.480114 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -480.395442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.395442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.030855 (E_RNA) where: Base-Base interactions energy: -363.009 where: short stacking energy: -131.933 Base-Backbone interact. energy: -1.504 local terms energy: -117.517090 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -488.991403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.991403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.531122 (E_RNA) where: Base-Base interactions energy: -360.436 where: short stacking energy: -130.659 Base-Backbone interact. energy: -0.799 local terms energy: -128.296303 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -462.955406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.955406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.989205 (E_RNA) where: Base-Base interactions energy: -333.965 where: short stacking energy: -118.419 Base-Backbone interact. energy: -0.724 local terms energy: -131.299808 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -379.744781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.744781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.323991 (E_RNA) where: Base-Base interactions energy: -270.943 where: short stacking energy: -108.554 Base-Backbone interact. energy: 0.072 local terms energy: -118.453237 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 9.579 (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: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -389.345183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.345183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.061301 (E_RNA) where: Base-Base interactions energy: -289.923 where: short stacking energy: -110.937 Base-Backbone interact. energy: -0.316 local terms energy: -107.822640 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 8.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -577.183241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.183241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.556832 (E_RNA) where: Base-Base interactions energy: -415.281 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.003 local terms energy: -162.272590 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -48.929 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: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -559.381815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.381815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.906289 (E_RNA) where: Base-Base interactions energy: -403.836 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.158 local terms energy: -155.912064 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -46.970 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: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -545.536496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.536496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.644968 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.362 local terms energy: -148.177932 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -514.499612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.499612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.469549 (E_RNA) where: Base-Base interactions energy: -370.534 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.244 local terms energy: -146.810783 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -512.653423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.653423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.524421 (E_RNA) where: Base-Base interactions energy: -382.266 where: short stacking energy: -147.649 Base-Backbone interact. energy: 0.913 local terms energy: -134.170620 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -503.629581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.629581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.489249 (E_RNA) where: Base-Base interactions energy: -365.515 where: short stacking energy: -140.271 Base-Backbone interact. energy: -1.045 local terms energy: -137.929239 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.860 (S_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: 304 Temperature: 1.200000 Total energy: -479.239167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.239167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.678654 (E_RNA) where: Base-Base interactions energy: -352.069 where: short stacking energy: -132.251 Base-Backbone interact. energy: -0.249 local terms energy: -130.360783 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -463.728560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.728560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.039782 (E_RNA) where: Base-Base interactions energy: -339.223 where: short stacking energy: -124.637 Base-Backbone interact. energy: -0.835 local terms energy: -125.982224 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -434.926836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.926836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.763441 (E_RNA) where: Base-Base interactions energy: -315.600 where: short stacking energy: -112.072 Base-Backbone interact. energy: -0.090 local terms energy: -123.073408 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 3.837 (S_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: 304 Temperature: 1.350000 Total energy: -357.706293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.706293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.432501 (E_RNA) where: Base-Base interactions energy: -250.198 where: short stacking energy: -99.679 Base-Backbone interact. energy: 3.250 local terms energy: -116.484296 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 5.726 (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: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -580.933949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.933949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.052332 (E_RNA) where: Base-Base interactions energy: -416.865 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.004 local terms energy: -165.310378 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -544.783036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.783036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.384145 (E_RNA) where: Base-Base interactions energy: -396.123 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.024 local terms energy: -149.505329 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.601 (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: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -547.406032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.406032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.835621 (E_RNA) where: Base-Base interactions energy: -390.722 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.162 local terms energy: -157.538959 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -505.446526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.446526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.513501 (E_RNA) where: Base-Base interactions energy: -359.748 where: short stacking energy: -133.136 Base-Backbone interact. energy: -1.588 local terms energy: -145.177557 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -38.540 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: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -502.296805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.296805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.164506 (E_RNA) where: Base-Base interactions energy: -352.333 where: short stacking energy: -131.441 Base-Backbone interact. energy: -1.634 local terms energy: -149.196792 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -519.065875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.065875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.372597 (E_RNA) where: Base-Base interactions energy: -376.361 where: short stacking energy: -142.168 Base-Backbone interact. energy: 3.795 local terms energy: -146.807124 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -42.448 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: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -466.543234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.543234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.788560 (E_RNA) where: Base-Base interactions energy: -339.741 where: short stacking energy: -125.455 Base-Backbone interact. energy: -0.122 local terms energy: -128.925567 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -417.036051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.036051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.974478 (E_RNA) where: Base-Base interactions energy: -302.434 where: short stacking energy: -101.630 Base-Backbone interact. energy: -0.244 local terms energy: -116.434910 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -453.021661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.021661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.647184 (E_RNA) where: Base-Base interactions energy: -340.673 where: short stacking energy: -123.823 Base-Backbone interact. energy: -0.275 local terms energy: -112.699002 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -31.518 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: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -373.432999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.432999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.365865 (E_RNA) where: Base-Base interactions energy: -281.618 where: short stacking energy: -109.523 Base-Backbone interact. energy: 1.489 local terms energy: -102.237056 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -577.006956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.006956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.236533 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.239 local terms energy: -158.398102 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -557.845184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.845184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.893553 (E_RNA) where: Base-Base interactions energy: -400.673 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.198 local terms energy: -157.022978 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -518.813119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.813119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.483951 (E_RNA) where: Base-Base interactions energy: -377.218 where: short stacking energy: -139.742 Base-Backbone interact. energy: -0.887 local terms energy: -141.378757 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -33.445 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: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -526.266729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.266729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.480014 (E_RNA) where: Base-Base interactions energy: -391.090 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.003 local terms energy: -135.752300 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -508.875758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.875758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.221408 (E_RNA) where: Base-Base interactions energy: -373.075 where: short stacking energy: -139.750 Base-Backbone interact. energy: -0.312 local terms energy: -136.287836 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -487.242117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.242117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.889623 (E_RNA) where: Base-Base interactions energy: -361.469 where: short stacking energy: -134.107 Base-Backbone interact. energy: 2.027 local terms energy: -128.447481 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -33.787 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: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -469.951920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.951920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.287277 (E_RNA) where: Base-Base interactions energy: -342.016 where: short stacking energy: -133.139 Base-Backbone interact. energy: -1.284 local terms energy: -127.987197 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -436.220105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.220105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.927156 (E_RNA) where: Base-Base interactions energy: -324.051 where: short stacking energy: -123.420 Base-Backbone interact. energy: -0.071 local terms energy: -115.805425 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -435.846084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.846084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.594925 (E_RNA) where: Base-Base interactions energy: -314.041 where: short stacking energy: -115.072 Base-Backbone interact. energy: 0.012 local terms energy: -128.566594 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -378.028740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.028740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.604927 (E_RNA) where: Base-Base interactions energy: -279.179 where: short stacking energy: -107.089 Base-Backbone interact. energy: 0.398 local terms energy: -102.824099 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 3.576 (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: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -572.008223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.008223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191541 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.259 local terms energy: -151.741293 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -573.063874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.063874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.411004 (E_RNA) where: Base-Base interactions energy: -413.158 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.001 local terms energy: -160.251782 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -521.229756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.229756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.641137 (E_RNA) where: Base-Base interactions energy: -379.618 where: short stacking energy: -144.637 Base-Backbone interact. energy: 0.182 local terms energy: -143.205723 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 1.411 (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: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -527.268631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.268631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.542133 (E_RNA) where: Base-Base interactions energy: -380.691 where: short stacking energy: -143.031 Base-Backbone interact. energy: -0.001 local terms energy: -146.850537 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -507.957899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.957899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.107059 (E_RNA) where: Base-Base interactions energy: -376.362 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.917 local terms energy: -131.827631 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -489.181082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.181082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.518061 (E_RNA) where: Base-Base interactions energy: -341.954 where: short stacking energy: -128.033 Base-Backbone interact. energy: 1.750 local terms energy: -151.314660 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -459.763559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.763559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.418754 (E_RNA) where: Base-Base interactions energy: -328.655 where: short stacking energy: -118.700 Base-Backbone interact. energy: -2.363 local terms energy: -133.400925 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -32.012 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: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -439.462909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.462909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.100098 (E_RNA) where: Base-Base interactions energy: -331.573 where: short stacking energy: -126.270 Base-Backbone interact. energy: 3.733 local terms energy: -115.260867 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -412.972332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.972332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.375576 (E_RNA) where: Base-Base interactions energy: -306.329 where: short stacking energy: -113.051 Base-Backbone interact. energy: 0.280 local terms energy: -115.467483 where: bonds (distance) C4'-P energy: -4.743 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -377.415159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.415159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.270496 (E_RNA) where: Base-Base interactions energy: -265.888 where: short stacking energy: -103.401 Base-Backbone interact. energy: -0.875 local terms energy: -118.507185 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -578.892028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.892028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.976484 (E_RNA) where: Base-Base interactions energy: -416.557 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.030 local terms energy: -162.389677 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -51.075 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: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -577.306015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.306015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.493759 (E_RNA) where: Base-Base interactions energy: -411.434 where: short stacking energy: -160.435 Base-Backbone interact. energy: 1.424 local terms energy: -167.483938 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -546.093423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.093423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.198716 (E_RNA) where: Base-Base interactions energy: -399.405 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.246 local terms energy: -146.547532 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -530.425836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.425836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.020667 (E_RNA) where: Base-Base interactions energy: -388.621 where: short stacking energy: -148.281 Base-Backbone interact. energy: -1.641 local terms energy: -140.895250 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -495.139593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.139593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.665945 (E_RNA) where: Base-Base interactions energy: -358.324 where: short stacking energy: -132.691 Base-Backbone interact. energy: 1.514 local terms energy: -138.855699 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -498.469999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.469999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.344509 (E_RNA) where: Base-Base interactions energy: -368.830 where: short stacking energy: -131.928 Base-Backbone interact. energy: 1.640 local terms energy: -132.154748 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -465.779206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.779206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.897466 (E_RNA) where: Base-Base interactions energy: -343.709 where: short stacking energy: -121.751 Base-Backbone interact. energy: -0.003 local terms energy: -123.184769 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -31.631 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: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -449.845039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.845039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.640633 (E_RNA) where: Base-Base interactions energy: -327.970 where: short stacking energy: -115.862 Base-Backbone interact. energy: 0.077 local terms energy: -123.748184 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -393.999992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.999992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.016304 (E_RNA) where: Base-Base interactions energy: -292.416 where: short stacking energy: -106.439 Base-Backbone interact. energy: -0.181 local terms energy: -104.419361 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -386.401027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.401027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.620371 (E_RNA) where: Base-Base interactions energy: -287.008 where: short stacking energy: -113.609 Base-Backbone interact. energy: 2.349 local terms energy: -106.962041 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -570.803054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.803054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.025564 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.004 local terms energy: -162.688630 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -569.574088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.574088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.981621 (E_RNA) where: Base-Base interactions energy: -407.682 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.041 local terms energy: -162.258079 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -49.846 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: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -553.018327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.018327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.122196 (E_RNA) where: Base-Base interactions energy: -393.306 where: short stacking energy: -149.327 Base-Backbone interact. energy: -0.009 local terms energy: -159.807497 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -516.002573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.002573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.334310 (E_RNA) where: Base-Base interactions energy: -375.425 where: short stacking energy: -141.957 Base-Backbone interact. energy: -1.269 local terms energy: -139.639930 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -505.436948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.436948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.373587 (E_RNA) where: Base-Base interactions energy: -367.458 where: short stacking energy: -130.731 Base-Backbone interact. energy: 1.089 local terms energy: -140.004269 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -473.439638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.439638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.470855 (E_RNA) where: Base-Base interactions energy: -352.281 where: short stacking energy: -122.986 Base-Backbone interact. energy: -0.521 local terms energy: -121.668872 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -487.001066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.001066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.475388 (E_RNA) where: Base-Base interactions energy: -351.301 where: short stacking energy: -130.882 Base-Backbone interact. energy: -0.296 local terms energy: -136.879311 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -444.491636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.491636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.757213 (E_RNA) where: Base-Base interactions energy: -332.604 where: short stacking energy: -127.928 Base-Backbone interact. energy: -0.889 local terms energy: -114.264061 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -370.689745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.689745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.286254 (E_RNA) where: Base-Base interactions energy: -263.282 where: short stacking energy: -91.701 Base-Backbone interact. energy: 0.021 local terms energy: -114.025998 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -397.219261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.219261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.476988 (E_RNA) where: Base-Base interactions energy: -299.974 where: short stacking energy: -106.798 Base-Backbone interact. energy: -0.223 local terms energy: -102.279708 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 5.258 (S_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: 310 Temperature: 0.900000 Total energy: -585.108245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.108245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.226147 (E_RNA) where: Base-Base interactions energy: -412.139 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.212 local terms energy: -172.949645 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -572.124811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.124811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.450451 (E_RNA) where: Base-Base interactions energy: -408.379 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.044 local terms energy: -164.027728 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -51.441 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -550.670991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.670991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.040218 (E_RNA) where: Base-Base interactions energy: -400.316 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.183 local terms energy: -150.540798 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -47.736 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: 310 Temperature: 1.050000 Total energy: -526.885682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.885682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.244618 (E_RNA) where: Base-Base interactions energy: -382.650 where: short stacking energy: -148.667 Base-Backbone interact. energy: -1.332 local terms energy: -143.262412 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -37.364 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: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -493.461912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.461912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.242426 (E_RNA) where: Base-Base interactions energy: -367.393 where: short stacking energy: -136.105 Base-Backbone interact. energy: -0.597 local terms energy: -126.252808 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -36.020 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: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -489.487100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.487100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.433236 (E_RNA) where: Base-Base interactions energy: -365.288 where: short stacking energy: -137.113 Base-Backbone interact. energy: 1.041 local terms energy: -126.186535 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -484.848810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.848810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.224724 (E_RNA) where: Base-Base interactions energy: -358.118 where: short stacking energy: -133.473 Base-Backbone interact. energy: -0.726 local terms energy: -127.380675 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -34.029 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -463.503531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.503531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.851359 (E_RNA) where: Base-Base interactions energy: -336.582 where: short stacking energy: -124.129 Base-Backbone interact. energy: -0.196 local terms energy: -130.073432 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -30.360 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: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -392.037027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.037027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.619406 (E_RNA) where: Base-Base interactions energy: -269.231 where: short stacking energy: -107.888 Base-Backbone interact. energy: -1.425 local terms energy: -132.432883 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -374.026129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.026129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.829929 (E_RNA) where: Base-Base interactions energy: -271.642 where: short stacking energy: -108.672 Base-Backbone interact. energy: 1.491 local terms energy: -116.678676 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 12.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -572.702984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.702984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.846509 (E_RNA) where: Base-Base interactions energy: -406.575 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.001 local terms energy: -166.270855 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -48.050 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: 311 Temperature: 0.950000 Total energy: -574.792487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.792487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.135935 (E_RNA) where: Base-Base interactions energy: -405.090 where: short stacking energy: -162.373 Base-Backbone interact. energy: 0.831 local terms energy: -171.065888 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -571.391924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.391924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.700042 (E_RNA) where: Base-Base interactions energy: -413.989 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.212 local terms energy: -157.499590 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.374 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -518.874354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.874354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.252567 (E_RNA) where: Base-Base interactions energy: -381.527 where: short stacking energy: -148.320 Base-Backbone interact. energy: -0.847 local terms energy: -136.879050 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -503.543689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.543689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.019050 (E_RNA) where: Base-Base interactions energy: -361.253 where: short stacking energy: -133.838 Base-Backbone interact. energy: -0.561 local terms energy: -143.301958 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -506.663844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.663844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.434011 (E_RNA) where: Base-Base interactions energy: -387.017 where: short stacking energy: -145.802 Base-Backbone interact. energy: 0.083 local terms energy: -121.499766 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -497.826250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.826250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.348317 (E_RNA) where: Base-Base interactions energy: -375.924 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.239 local terms energy: -123.184818 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -427.612857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.612857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.626844 (E_RNA) where: Base-Base interactions energy: -314.153 where: short stacking energy: -125.061 Base-Backbone interact. energy: 0.527 local terms energy: -118.027426 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -368.564276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.564276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.822550 (E_RNA) where: Base-Base interactions energy: -277.813 where: short stacking energy: -100.975 Base-Backbone interact. energy: 2.936 local terms energy: -101.819744 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 7.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -369.469157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.469157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.585558 (E_RNA) where: Base-Base interactions energy: -265.990 where: short stacking energy: -98.514 Base-Backbone interact. energy: -0.118 local terms energy: -109.477059 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. 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: -574.861984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.861984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.057268 (E_RNA) where: Base-Base interactions energy: -421.542 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.265 local terms energy: -154.303864 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -576.931465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.931465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.247028 (E_RNA) where: Base-Base interactions energy: -409.100 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.000 local terms energy: -168.196899 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -565.193445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.193445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.587484 (E_RNA) where: Base-Base interactions energy: -411.942 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.001 local terms energy: -153.645005 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -46.935 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: 312 Temperature: 1.050000 Total energy: -514.586558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.586558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.593860 (E_RNA) where: Base-Base interactions energy: -384.704 where: short stacking energy: -138.652 Base-Backbone interact. energy: 0.700 local terms energy: -130.590457 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -500.723940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.723940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.762839 (E_RNA) where: Base-Base interactions energy: -368.763 where: short stacking energy: -133.208 Base-Backbone interact. energy: -1.046 local terms energy: -134.414315 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -497.713019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.713019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.554610 (E_RNA) where: Base-Base interactions energy: -363.116 where: short stacking energy: -131.285 Base-Backbone interact. energy: -0.296 local terms energy: -135.142604 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -487.236125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.236125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.377422 (E_RNA) where: Base-Base interactions energy: -370.594 where: short stacking energy: -133.315 Base-Backbone interact. energy: 1.024 local terms energy: -119.482309 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -455.244424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.244424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.595182 (E_RNA) where: Base-Base interactions energy: -329.365 where: short stacking energy: -116.471 Base-Backbone interact. energy: 1.655 local terms energy: -128.885272 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -29.514 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -387.096511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.096511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.512226 (E_RNA) where: Base-Base interactions energy: -275.670 where: short stacking energy: -96.398 Base-Backbone interact. energy: -0.054 local terms energy: -116.787594 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -390.622662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.622662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.744532 (E_RNA) where: Base-Base interactions energy: -270.187 where: short stacking energy: -91.480 Base-Backbone interact. energy: -0.229 local terms energy: -125.327883 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -574.567017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.567017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.686241 (E_RNA) where: Base-Base interactions energy: -421.265 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.005 local terms energy: -153.416829 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.924 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: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -576.274032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.274032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.413655 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.003 local terms energy: -163.643952 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -564.037069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.037069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.139881 (E_RNA) where: Base-Base interactions energy: -407.465 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.000 local terms energy: -156.674380 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -521.272591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.272591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.628978 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -148.524 Base-Backbone interact. energy: 3.891 local terms energy: -135.979113 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -40.689 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -505.041164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.041164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.966173 (E_RNA) where: Base-Base interactions energy: -366.069 where: short stacking energy: -137.184 Base-Backbone interact. energy: -0.639 local terms energy: -139.257241 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -37.244 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: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -522.012305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.012305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.715248 (E_RNA) where: Base-Base interactions energy: -382.641 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.269 local terms energy: -139.805028 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -38.222 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: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -497.042047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.042047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.457502 (E_RNA) where: Base-Base interactions energy: -379.796 where: short stacking energy: -147.254 Base-Backbone interact. energy: -0.525 local terms energy: -118.136001 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -445.765954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.765954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.049521 (E_RNA) where: Base-Base interactions energy: -331.459 where: short stacking energy: -123.000 Base-Backbone interact. energy: 0.306 local terms energy: -118.187206 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -388.376954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.376954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.310912 (E_RNA) where: Base-Base interactions energy: -292.120 where: short stacking energy: -96.242 Base-Backbone interact. energy: 0.828 local terms energy: -106.018016 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 8.934 (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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -376.896423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.896423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.786280 (E_RNA) where: Base-Base interactions energy: -280.173 where: short stacking energy: -92.230 Base-Backbone interact. energy: 1.490 local terms energy: -104.103225 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -590.907606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.907606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.924230 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -170.663 Base-Backbone interact. energy: -0.001 local terms energy: -169.483927 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -569.868586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.868586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.037940 (E_RNA) where: Base-Base interactions energy: -409.577 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.008 local terms energy: -160.453282 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -50.533 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: 314 Temperature: 1.000000 Total energy: -562.863307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.863307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.251870 (E_RNA) where: Base-Base interactions energy: -409.001 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.002 local terms energy: -154.248438 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -49.444 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -518.005252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.005252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.473776 (E_RNA) where: Base-Base interactions energy: -376.537 where: short stacking energy: -140.777 Base-Backbone interact. energy: 0.474 local terms energy: -142.410449 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -33.160 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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -521.727686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.727686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.145932 (E_RNA) where: Base-Base interactions energy: -382.335 where: short stacking energy: -142.669 Base-Backbone interact. energy: -0.841 local terms energy: -138.969922 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -512.479821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.479821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.292878 (E_RNA) where: Base-Base interactions energy: -366.845 where: short stacking energy: -142.580 Base-Backbone interact. energy: 1.295 local terms energy: -147.742786 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 0.813 (S_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: -486.641066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.641066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.563241 (E_RNA) where: Base-Base interactions energy: -354.543 where: short stacking energy: -129.038 Base-Backbone interact. energy: 2.123 local terms energy: -135.143982 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -36.751 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: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -417.946800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.946800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.750839 (E_RNA) where: Base-Base interactions energy: -309.626 where: short stacking energy: -107.537 Base-Backbone interact. energy: 1.401 local terms energy: -112.525711 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -383.735764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.735764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.079483 (E_RNA) where: Base-Base interactions energy: -287.518 where: short stacking energy: -112.182 Base-Backbone interact. energy: -0.532 local terms energy: -104.029637 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -27.259 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: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -351.641856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.641856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.853562 (E_RNA) where: Base-Base interactions energy: -261.089 where: short stacking energy: -108.033 Base-Backbone interact. energy: 5.762 local terms energy: -108.085881 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 10.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -583.804306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.804306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.862913 (E_RNA) where: Base-Base interactions energy: -423.763 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.056 local terms energy: -161.293480 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -562.501714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.501714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.681861 (E_RNA) where: Base-Base interactions energy: -402.444 where: short stacking energy: -157.026 Base-Backbone interact. energy: 1.740 local terms energy: -161.978112 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -565.443785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.665442 (E_RNA) where: Base-Base interactions energy: -404.527 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.019 local terms energy: -161.119366 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -48.837 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: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -522.832933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.832933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.893781 (E_RNA) where: Base-Base interactions energy: -400.088 where: short stacking energy: -148.281 Base-Backbone interact. energy: 3.684 local terms energy: -126.490118 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -33.595 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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -518.409112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.409112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.736987 (E_RNA) where: Base-Base interactions energy: -395.173 where: short stacking energy: -149.351 Base-Backbone interact. energy: -0.557 local terms energy: -123.360514 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -500.019028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.019028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.855987 (E_RNA) where: Base-Base interactions energy: -364.316 where: short stacking energy: -132.619 Base-Backbone interact. energy: -0.141 local terms energy: -137.399022 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 1.837 (S_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: 315 Temperature: 1.200000 Total energy: -484.396835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.396835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.453004 (E_RNA) where: Base-Base interactions energy: -357.075 where: short stacking energy: -134.218 Base-Backbone interact. energy: -0.927 local terms energy: -127.450585 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -393.781164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.781164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.550215 (E_RNA) where: Base-Base interactions energy: -292.561 where: short stacking energy: -108.394 Base-Backbone interact. energy: -0.208 local terms energy: -110.781324 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 9.769 (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: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -432.510952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.510952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.956779 (E_RNA) where: Base-Base interactions energy: -314.336 where: short stacking energy: -115.565 Base-Backbone interact. energy: -1.009 local terms energy: -120.364722 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -351.663979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.663979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.035730 (E_RNA) where: Base-Base interactions energy: -262.292 where: short stacking energy: -93.369 Base-Backbone interact. energy: -0.666 local terms energy: -94.250836 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -580.628804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.628804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.717559 (E_RNA) where: Base-Base interactions energy: -418.514 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.090 local terms energy: -162.203983 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -571.823531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.823531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.354892 (E_RNA) where: Base-Base interactions energy: -415.691 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.002 local terms energy: -156.662213 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.619 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: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -567.720665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.720665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.894589 (E_RNA) where: Base-Base interactions energy: -408.816 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.003 local terms energy: -159.075631 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -49.258 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: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -520.683384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.683384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.368953 (E_RNA) where: Base-Base interactions energy: -377.823 where: short stacking energy: -142.703 Base-Backbone interact. energy: 0.207 local terms energy: -143.894907 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -507.090665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.090665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.251106 (E_RNA) where: Base-Base interactions energy: -384.135 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.861 local terms energy: -122.255587 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -37.028 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: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -479.410086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.410086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.572966 (E_RNA) where: Base-Base interactions energy: -346.369 where: short stacking energy: -138.307 Base-Backbone interact. energy: -0.754 local terms energy: -133.450309 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -494.668297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.668297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.335973 (E_RNA) where: Base-Base interactions energy: -355.827 where: short stacking energy: -131.996 Base-Backbone interact. energy: 0.431 local terms energy: -139.940284 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -36.541 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: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -439.794256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.794256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.634776 (E_RNA) where: Base-Base interactions energy: -328.725 where: short stacking energy: -127.723 Base-Backbone interact. energy: -0.254 local terms energy: -114.655785 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -457.018089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.018089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.310427 (E_RNA) where: Base-Base interactions energy: -335.535 where: short stacking energy: -130.096 Base-Backbone interact. energy: -0.095 local terms energy: -126.680041 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -359.141712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.141712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.127870 (E_RNA) where: Base-Base interactions energy: -267.065 where: short stacking energy: -92.462 Base-Backbone interact. energy: -1.417 local terms energy: -95.645619 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -20.826 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: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -575.815325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.815325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.041503 (E_RNA) where: Base-Base interactions energy: -419.377 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.417 local terms energy: -160.526786 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -573.529428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.529428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.694613 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.002 local terms energy: -161.673278 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -556.880129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.880129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.110294 (E_RNA) where: Base-Base interactions energy: -408.575 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.002 local terms energy: -148.533542 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -46.390 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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -519.950438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.950438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.125071 (E_RNA) where: Base-Base interactions energy: -375.753 where: short stacking energy: -138.300 Base-Backbone interact. energy: -0.483 local terms energy: -144.889240 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -37.796 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: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -498.752272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.752272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.481405 (E_RNA) where: Base-Base interactions energy: -364.150 where: short stacking energy: -134.213 Base-Backbone interact. energy: -1.495 local terms energy: -134.330951 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -500.705222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.705222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.848080 (E_RNA) where: Base-Base interactions energy: -370.889 where: short stacking energy: -137.023 Base-Backbone interact. energy: 0.283 local terms energy: -130.241377 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -484.140706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.140706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.979865 (E_RNA) where: Base-Base interactions energy: -357.658 where: short stacking energy: -129.575 Base-Backbone interact. energy: 1.471 local terms energy: -129.792662 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -447.895362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.895362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.442620 (E_RNA) where: Base-Base interactions energy: -340.159 where: short stacking energy: -120.294 Base-Backbone interact. energy: 1.134 local terms energy: -109.417322 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -389.518434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.518434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.084857 (E_RNA) where: Base-Base interactions energy: -289.118 where: short stacking energy: -93.801 Base-Backbone interact. energy: -0.883 local terms energy: -106.083089 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 6.566 (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: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -346.226706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.226706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.200993 (E_RNA) where: Base-Base interactions energy: -250.851 where: short stacking energy: -92.606 Base-Backbone interact. energy: 0.417 local terms energy: -102.767279 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -573.269011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.269011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.593057 (E_RNA) where: Base-Base interactions energy: -409.882 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.001 local terms energy: -163.710156 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.854 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: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -573.391428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.391428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.545979 (E_RNA) where: Base-Base interactions energy: -409.510 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.242 local terms energy: -165.455923 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -560.467328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.467328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.764685 (E_RNA) where: Base-Base interactions energy: -403.005 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.001 local terms energy: -157.758409 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -519.215553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.215553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.252063 (E_RNA) where: Base-Base interactions energy: -376.363 where: short stacking energy: -146.090 Base-Backbone interact. energy: -0.958 local terms energy: -142.931051 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -520.130379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.130379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.611264 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -140.342 Base-Backbone interact. energy: -1.900 local terms energy: -142.634271 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -503.489843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.489843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.870444 (E_RNA) where: Base-Base interactions energy: -363.003 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.812 local terms energy: -141.055687 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -481.671025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.671025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.149003 (E_RNA) where: Base-Base interactions energy: -352.585 where: short stacking energy: -130.002 Base-Backbone interact. energy: -0.373 local terms energy: -130.191128 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 1.478 (S_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: 318 Temperature: 1.250000 Total energy: -482.813804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.813804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.793822 (E_RNA) where: Base-Base interactions energy: -351.964 where: short stacking energy: -128.954 Base-Backbone interact. energy: -0.757 local terms energy: -132.073490 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -371.752318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.752318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.899521 (E_RNA) where: Base-Base interactions energy: -271.044 where: short stacking energy: -94.653 Base-Backbone interact. energy: -0.255 local terms energy: -107.964183 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -360.089869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.089869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.231007 (E_RNA) where: Base-Base interactions energy: -263.861 where: short stacking energy: -95.565 Base-Backbone interact. energy: -2.106 local terms energy: -100.263619 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 6.141 (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: 319 Temperature: 0.900000 Total energy: -578.017590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.017590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.399956 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.002 local terms energy: -163.550819 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -573.930114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.930114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.261861 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.550 local terms energy: -160.253261 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -564.698453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.698453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.844524 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.020 local terms energy: -152.185029 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -47.841 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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -526.748370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.748370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.943740 (E_RNA) where: Base-Base interactions energy: -386.880 where: short stacking energy: -150.731 Base-Backbone interact. energy: -1.060 local terms energy: -139.112203 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -521.230050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.230050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.618404 (E_RNA) where: Base-Base interactions energy: -376.223 where: short stacking energy: -144.764 Base-Backbone interact. energy: -0.659 local terms energy: -146.736847 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -496.884450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.884450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.540070 (E_RNA) where: Base-Base interactions energy: -373.645 where: short stacking energy: -142.306 Base-Backbone interact. energy: -0.986 local terms energy: -122.908994 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -32.208 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: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -464.666733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.666733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.707299 (E_RNA) where: Base-Base interactions energy: -331.668 where: short stacking energy: -125.317 Base-Backbone interact. energy: -0.064 local terms energy: -135.975285 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -32.772 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: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -475.020898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.020898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.541686 (E_RNA) where: Base-Base interactions energy: -357.333 where: short stacking energy: -128.223 Base-Backbone interact. energy: -1.598 local terms energy: -116.610622 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -33.598 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -381.967641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.967641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.614183 (E_RNA) where: Base-Base interactions energy: -277.379 where: short stacking energy: -98.905 Base-Backbone interact. energy: 1.932 local terms energy: -115.166650 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. 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: -348.201459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.201459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.278557 (E_RNA) where: Base-Base interactions energy: -252.711 where: short stacking energy: -102.606 Base-Backbone interact. energy: -1.160 local terms energy: -105.407794 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 11.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -581.010806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.010806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.117635 (E_RNA) where: Base-Base interactions energy: -417.557 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.003 local terms energy: -163.558408 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -50.254 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: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -566.233917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.233917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.518779 (E_RNA) where: Base-Base interactions energy: -403.688 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.008 local terms energy: -162.823264 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -47.000 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: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -559.597518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.597518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.911746 (E_RNA) where: Base-Base interactions energy: -410.731 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.001 local terms energy: -149.180262 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -46.584 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: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -523.672893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.672893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.125822 (E_RNA) where: Base-Base interactions energy: -389.779 where: short stacking energy: -144.710 Base-Backbone interact. energy: 2.592 local terms energy: -137.035074 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.453 (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: 320 Temperature: 1.100000 Total energy: -509.639967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.639967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.770652 (E_RNA) where: Base-Base interactions energy: -381.479 where: short stacking energy: -147.421 Base-Backbone interact. energy: 1.955 local terms energy: -131.246077 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -500.879443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.879443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.419743 (E_RNA) where: Base-Base interactions energy: -366.663 where: short stacking energy: -130.110 Base-Backbone interact. energy: -1.414 local terms energy: -133.343461 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -496.193671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.193671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.587088 (E_RNA) where: Base-Base interactions energy: -371.438 where: short stacking energy: -139.119 Base-Backbone interact. energy: 0.535 local terms energy: -125.684264 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -35.122 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: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -480.430483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.430483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.196558 (E_RNA) where: Base-Base interactions energy: -351.348 where: short stacking energy: -132.937 Base-Backbone interact. energy: -1.820 local terms energy: -128.028810 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -372.163130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.163130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.900292 (E_RNA) where: Base-Base interactions energy: -266.160 where: short stacking energy: -92.439 Base-Backbone interact. energy: -0.900 local terms energy: -110.840394 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -373.342104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.342104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.556472 (E_RNA) where: Base-Base interactions energy: -278.676 where: short stacking energy: -105.236 Base-Backbone interact. energy: 0.176 local terms energy: -105.211617 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 10.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -576.211213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.211213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434399 (E_RNA) where: Base-Base interactions energy: -415.402 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.003 local terms energy: -161.029668 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -559.715573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.715573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.944143 (E_RNA) where: Base-Base interactions energy: -401.037 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.849 local terms energy: -158.058264 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -46.236 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: 321 Temperature: 1.000000 Total energy: -564.798356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.798356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.874964 (E_RNA) where: Base-Base interactions energy: -403.431 where: short stacking energy: -155.544 Base-Backbone interact. energy: 1.114 local terms energy: -162.557366 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -46.762 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: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -519.954055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.954055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.860388 (E_RNA) where: Base-Base interactions energy: -382.297 where: short stacking energy: -147.621 Base-Backbone interact. energy: 1.921 local terms energy: -140.518663 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -505.414077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.414077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.568885 (E_RNA) where: Base-Base interactions energy: -374.208 where: short stacking energy: -138.567 Base-Backbone interact. energy: -1.462 local terms energy: -130.898949 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -37.798 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -500.263337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.263337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.877935 (E_RNA) where: Base-Base interactions energy: -375.011 where: short stacking energy: -140.268 Base-Backbone interact. energy: 1.273 local terms energy: -127.140657 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -503.238780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.238780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.802548 (E_RNA) where: Base-Base interactions energy: -382.600 where: short stacking energy: -147.096 Base-Backbone interact. energy: -1.493 local terms energy: -119.708948 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -461.008866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.008866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.265804 (E_RNA) where: Base-Base interactions energy: -335.282 where: short stacking energy: -122.703 Base-Backbone interact. energy: 1.224 local terms energy: -129.207829 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -33.810 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: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -391.083062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.083062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.899727 (E_RNA) where: Base-Base interactions energy: -290.745 where: short stacking energy: -102.419 Base-Backbone interact. energy: 2.036 local terms energy: -107.190248 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -354.094101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.094101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.126319 (E_RNA) where: Base-Base interactions energy: -251.330 where: short stacking energy: -94.679 Base-Backbone interact. energy: -0.071 local terms energy: -114.069938 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -23.618 Dist. restrs. and SS energy: 11.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -583.103516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.103516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.355498 (E_RNA) where: Base-Base interactions energy: -417.071 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.043 local terms energy: -166.241586 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -573.212854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.212854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.429188 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.161 local terms energy: -163.898955 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -50.222 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: 322 Temperature: 1.000000 Total energy: -567.582247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.582247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.022565 (E_RNA) where: Base-Base interactions energy: -413.273 where: short stacking energy: -159.543 Base-Backbone interact. energy: 0.331 local terms energy: -155.081027 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -47.862 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: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -520.613440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.613440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.626805 (E_RNA) where: Base-Base interactions energy: -392.100 where: short stacking energy: -152.344 Base-Backbone interact. energy: 0.345 local terms energy: -129.871537 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -523.720941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.720941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.109770 (E_RNA) where: Base-Base interactions energy: -390.065 where: short stacking energy: -148.627 Base-Backbone interact. energy: 1.172 local terms energy: -135.216667 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -502.080638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.080638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.854255 (E_RNA) where: Base-Base interactions energy: -371.169 where: short stacking energy: -139.437 Base-Backbone interact. energy: -0.445 local terms energy: -131.241197 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -500.251874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.251874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.826955 (E_RNA) where: Base-Base interactions energy: -361.349 where: short stacking energy: -131.834 Base-Backbone interact. energy: 0.260 local terms energy: -139.738087 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -35.377 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -468.420984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.420984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.947428 (E_RNA) where: Base-Base interactions energy: -344.576 where: short stacking energy: -123.173 Base-Backbone interact. energy: -0.404 local terms energy: -124.967406 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -30.765 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: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -372.851512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.851512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.484016 (E_RNA) where: Base-Base interactions energy: -268.809 where: short stacking energy: -103.721 Base-Backbone interact. energy: 1.991 local terms energy: -113.956230 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 7.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -391.476957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.476957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.066702 (E_RNA) where: Base-Base interactions energy: -275.192 where: short stacking energy: -104.195 Base-Backbone interact. energy: -0.266 local terms energy: -122.608904 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -574.515094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.515094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.515094 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.002 local terms energy: -158.028271 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -572.970516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.970516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.407901 (E_RNA) where: Base-Base interactions energy: -406.845 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.002 local terms energy: -166.561238 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -562.085736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.085736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.371578 (E_RNA) where: Base-Base interactions energy: -408.154 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.004 local terms energy: -154.214171 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -524.014906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.014906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.711492 (E_RNA) where: Base-Base interactions energy: -377.957 where: short stacking energy: -136.463 Base-Backbone interact. energy: 2.319 local terms energy: -149.072847 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -507.502809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.502809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.852445 (E_RNA) where: Base-Base interactions energy: -369.036 where: short stacking energy: -134.467 Base-Backbone interact. energy: -1.375 local terms energy: -138.441628 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -40.018 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: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -516.016308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.016308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.775805 (E_RNA) where: Base-Base interactions energy: -379.607 where: short stacking energy: -142.299 Base-Backbone interact. energy: -0.367 local terms energy: -136.801226 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -491.656861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.656861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.820982 (E_RNA) where: Base-Base interactions energy: -359.812 where: short stacking energy: -133.012 Base-Backbone interact. energy: 0.490 local terms energy: -132.499056 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -394.901294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.901294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.652739 (E_RNA) where: Base-Base interactions energy: -279.571 where: short stacking energy: -99.403 Base-Backbone interact. energy: 1.169 local terms energy: -123.250392 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 6.751 (S_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: -447.606377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.606377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.800492 (E_RNA) where: Base-Base interactions energy: -333.319 where: short stacking energy: -124.960 Base-Backbone interact. energy: 0.121 local terms energy: -115.602029 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -34.021 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: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -380.625017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.625017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.006855 (E_RNA) where: Base-Base interactions energy: -284.080 where: short stacking energy: -96.812 Base-Backbone interact. energy: -0.514 local terms energy: -106.412247 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 10.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -584.061255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.061255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.346380 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.041 local terms energy: -167.422121 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -565.642410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.642410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.794517 (E_RNA) where: Base-Base interactions energy: -405.754 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.628 local terms energy: -159.412404 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -46.526 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: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -564.112257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.112257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.292119 (E_RNA) where: Base-Base interactions energy: -401.550 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.280 local terms energy: -162.462523 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -541.790239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.790239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.828117 (E_RNA) where: Base-Base interactions energy: -401.697 where: short stacking energy: -151.037 Base-Backbone interact. energy: 0.104 local terms energy: -140.234665 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -506.198660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.198660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.455370 (E_RNA) where: Base-Base interactions energy: -379.603 where: short stacking energy: -142.072 Base-Backbone interact. energy: 0.815 local terms energy: -129.887638 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 1.257 (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: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -507.497564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.497564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.862254 (E_RNA) where: Base-Base interactions energy: -376.066 where: short stacking energy: -134.698 Base-Backbone interact. energy: 2.993 local terms energy: -134.789262 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -516.712406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.712406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.914160 (E_RNA) where: Base-Base interactions energy: -384.019 where: short stacking energy: -145.471 Base-Backbone interact. energy: 1.974 local terms energy: -134.868905 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -32.513 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: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -385.458223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.458223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.520092 (E_RNA) where: Base-Base interactions energy: -287.796 where: short stacking energy: -92.465 Base-Backbone interact. energy: 0.670 local terms energy: -103.393369 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -460.282060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.282060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.532490 (E_RNA) where: Base-Base interactions energy: -344.259 where: short stacking energy: -132.411 Base-Backbone interact. energy: -0.847 local terms energy: -116.426488 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -33.606 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: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -391.197756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.197756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.164409 (E_RNA) where: Base-Base interactions energy: -289.107 where: short stacking energy: -102.047 Base-Backbone interact. energy: -0.706 local terms energy: -114.351551 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 12.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -572.671500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.671500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.985622 (E_RNA) where: Base-Base interactions energy: -404.289 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.001 local terms energy: -168.695610 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -565.923327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.923327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.330603 (E_RNA) where: Base-Base interactions energy: -407.339 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.013 local terms energy: -158.978349 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -49.580 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: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -569.503174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.503174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.952267 (E_RNA) where: Base-Base interactions energy: -415.003 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.016 local terms energy: -157.782282 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.848 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -515.842083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.842083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.707216 (E_RNA) where: Base-Base interactions energy: -370.362 where: short stacking energy: -135.392 Base-Backbone interact. energy: -0.468 local terms energy: -145.877149 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -33.806 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: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -511.292493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.292493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.673488 (E_RNA) where: Base-Base interactions energy: -371.173 where: short stacking energy: -138.367 Base-Backbone interact. energy: 0.205 local terms energy: -140.705717 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -506.868483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.868483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.194709 (E_RNA) where: Base-Base interactions energy: -374.966 where: short stacking energy: -139.355 Base-Backbone interact. energy: 0.656 local terms energy: -132.884666 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -494.306790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.306790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.086931 (E_RNA) where: Base-Base interactions energy: -371.686 where: short stacking energy: -133.560 Base-Backbone interact. energy: -1.083 local terms energy: -122.317415 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -491.673020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.673020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.387308 (E_RNA) where: Base-Base interactions energy: -359.987 where: short stacking energy: -133.891 Base-Backbone interact. energy: 2.477 local terms energy: -134.876850 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -32.080 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: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -349.305699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.305699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.460674 (E_RNA) where: Base-Base interactions energy: -261.208 where: short stacking energy: -107.225 Base-Backbone interact. energy: 1.996 local terms energy: -100.248572 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 10.155 (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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -360.405029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.405029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.543383 (E_RNA) where: Base-Base interactions energy: -262.723 where: short stacking energy: -98.674 Base-Backbone interact. energy: 0.371 local terms energy: -107.191065 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 9.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -574.784501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.784501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.995907 (E_RNA) where: Base-Base interactions energy: -415.403 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.017 local terms energy: -160.559020 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -565.815058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.815058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.145315 (E_RNA) where: Base-Base interactions energy: -407.453 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.001 local terms energy: -158.691561 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -518.385009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.385009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.906775 (E_RNA) where: Base-Base interactions energy: -382.323 where: short stacking energy: -135.946 Base-Backbone interact. energy: -0.515 local terms energy: -137.502065 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -563.567152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.567152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.776223 (E_RNA) where: Base-Base interactions energy: -408.849 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.002 local terms energy: -154.925086 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.765 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: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -515.886609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.886609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.402052 (E_RNA) where: Base-Base interactions energy: -390.645 where: short stacking energy: -155.530 Base-Backbone interact. energy: 0.536 local terms energy: -126.293301 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -516.675888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.675888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.838684 (E_RNA) where: Base-Base interactions energy: -373.643 where: short stacking energy: -136.483 Base-Backbone interact. energy: -0.970 local terms energy: -143.225590 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -482.851076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.851076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.852566 (E_RNA) where: Base-Base interactions energy: -363.303 where: short stacking energy: -138.964 Base-Backbone interact. energy: -1.552 local terms energy: -118.997516 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -34.973 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: 326 Temperature: 1.250000 Total energy: -460.255033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.255033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.418316 (E_RNA) where: Base-Base interactions energy: -340.088 where: short stacking energy: -132.742 Base-Backbone interact. energy: 0.523 local terms energy: -122.853813 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 2.163 (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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -341.285713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.285713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.126175 (E_RNA) where: Base-Base interactions energy: -251.341 where: short stacking energy: -106.474 Base-Backbone interact. energy: 0.926 local terms energy: -104.710808 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 13.840 (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: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -339.061733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.061733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.269827 (E_RNA) where: Base-Base interactions energy: -249.832 where: short stacking energy: -92.071 Base-Backbone interact. energy: 2.392 local terms energy: -104.471825 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -18.028 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -578.949557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.949557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.504256 (E_RNA) where: Base-Base interactions energy: -408.930 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.303 local terms energy: -170.270636 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.809 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: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -573.298586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.298586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.391409 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.143 local terms energy: -164.210185 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -51.416 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: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -521.435144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.435144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.787433 (E_RNA) where: Base-Base interactions energy: -379.072 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.245 local terms energy: -142.470361 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -38.822 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: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -556.266525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.504695 (E_RNA) where: Base-Base interactions energy: -402.561 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.042 local terms energy: -153.901943 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -46.666 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: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -513.998924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.998924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.364337 (E_RNA) where: Base-Base interactions energy: -379.584 where: short stacking energy: -136.745 Base-Backbone interact. energy: -1.212 local terms energy: -133.568712 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -506.898685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.898685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.340962 (E_RNA) where: Base-Base interactions energy: -362.541 where: short stacking energy: -133.771 Base-Backbone interact. energy: 1.517 local terms energy: -146.316544 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -478.247381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.247381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.130117 (E_RNA) where: Base-Base interactions energy: -339.160 where: short stacking energy: -130.501 Base-Backbone interact. energy: 0.150 local terms energy: -140.120245 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -464.205513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.205513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.433555 (E_RNA) where: Base-Base interactions energy: -341.559 where: short stacking energy: -129.436 Base-Backbone interact. energy: -1.341 local terms energy: -123.533920 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -33.903 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: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -362.093511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.093511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.415307 (E_RNA) where: Base-Base interactions energy: -267.814 where: short stacking energy: -101.493 Base-Backbone interact. energy: -0.210 local terms energy: -102.391039 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -331.654157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.654157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.180867 (E_RNA) where: Base-Base interactions energy: -242.772 where: short stacking energy: -98.563 Base-Backbone interact. energy: -1.327 local terms energy: -98.081991 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 10.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -575.065229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.065229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.248257 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -157.911 Base-Backbone interact. energy: 0.074 local terms energy: -166.220238 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -562.135794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.135794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.383464 (E_RNA) where: Base-Base interactions energy: -406.740 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.321 local terms energy: -155.322307 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -47.854 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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -568.264492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.264492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.494588 (E_RNA) where: Base-Base interactions energy: -400.692 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.001 local terms energy: -167.801854 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -50.864 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: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -519.272983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.272983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.716933 (E_RNA) where: Base-Base interactions energy: -375.249 where: short stacking energy: -139.590 Base-Backbone interact. energy: 2.826 local terms energy: -147.293749 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -514.399617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.399617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.947479 (E_RNA) where: Base-Base interactions energy: -366.741 where: short stacking energy: -141.774 Base-Backbone interact. energy: -0.711 local terms energy: -147.495581 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -516.804780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.804780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.230546 (E_RNA) where: Base-Base interactions energy: -375.401 where: short stacking energy: -138.830 Base-Backbone interact. energy: -1.355 local terms energy: -140.474855 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -36.250 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: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -475.895971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.895971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.164284 (E_RNA) where: Base-Base interactions energy: -344.765 where: short stacking energy: -128.796 Base-Backbone interact. energy: -1.144 local terms energy: -133.255434 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -473.241004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.241004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.793293 (E_RNA) where: Base-Base interactions energy: -355.878 where: short stacking energy: -130.036 Base-Backbone interact. energy: -0.044 local terms energy: -117.871233 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -336.656289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.656289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.834596 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -91.146 Base-Backbone interact. energy: 1.198 local terms energy: -104.348531 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 12.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -389.331989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.331989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.030152 (E_RNA) where: Base-Base interactions energy: -279.827 where: short stacking energy: -110.814 Base-Backbone interact. energy: -0.362 local terms energy: -117.842101 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 8.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -577.068903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.068903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.426335 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.002 local terms energy: -161.482156 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -563.354369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.354369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.705078 (E_RNA) where: Base-Base interactions energy: -404.924 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.064 local terms energy: -158.716944 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -45.531 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: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -563.376290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.376290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.700207 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.087 local terms energy: -151.718217 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -527.205441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.205441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.880614 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -146.235 Base-Backbone interact. energy: -1.072 local terms energy: -147.597954 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -515.589143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.589143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.199846 (E_RNA) where: Base-Base interactions energy: -383.523 where: short stacking energy: -140.621 Base-Backbone interact. energy: 0.106 local terms energy: -134.473966 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -504.159492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.159492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.221727 (E_RNA) where: Base-Base interactions energy: -366.642 where: short stacking energy: -140.150 Base-Backbone interact. energy: 1.012 local terms energy: -139.591969 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -481.343370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.343370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.897088 (E_RNA) where: Base-Base interactions energy: -353.792 where: short stacking energy: -136.165 Base-Backbone interact. energy: -0.447 local terms energy: -130.657930 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 3.554 (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: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -468.471692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.471692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.190952 (E_RNA) where: Base-Base interactions energy: -344.560 where: short stacking energy: -128.486 Base-Backbone interact. energy: -1.549 local terms energy: -123.082344 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -28.025 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: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -343.271134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.271134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.508255 (E_RNA) where: Base-Base interactions energy: -246.592 where: short stacking energy: -84.310 Base-Backbone interact. energy: -1.339 local terms energy: -103.577510 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 8.237 (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: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -379.878599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.878599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.231998 (E_RNA) where: Base-Base interactions energy: -274.885 where: short stacking energy: -94.237 Base-Backbone interact. energy: -0.431 local terms energy: -107.916510 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 3.353 (S_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: 330 Temperature: 0.900000 Total energy: -583.819490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.819490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.920009 (E_RNA) where: Base-Base interactions energy: -417.422 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.001 local terms energy: -166.497109 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -580.378572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.378572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.446029 (E_RNA) where: Base-Base interactions energy: -425.930 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.016 local terms energy: -154.500439 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -536.866420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.866420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.439728 (E_RNA) where: Base-Base interactions energy: -383.954 where: short stacking energy: -145.664 Base-Backbone interact. energy: -1.580 local terms energy: -151.905887 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -42.608 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: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -552.864424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.864424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.219808 (E_RNA) where: Base-Base interactions energy: -406.062 where: short stacking energy: -157.428 Base-Backbone interact. energy: 0.062 local terms energy: -147.220104 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -508.276825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.276825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.747553 (E_RNA) where: Base-Base interactions energy: -373.209 where: short stacking energy: -138.777 Base-Backbone interact. energy: -0.579 local terms energy: -134.959812 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -35.484 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: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -504.704154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.704154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.474526 (E_RNA) where: Base-Base interactions energy: -364.107 where: short stacking energy: -136.204 Base-Backbone interact. energy: -0.596 local terms energy: -140.771423 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -506.373893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.373893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.458875 (E_RNA) where: Base-Base interactions energy: -366.015 where: short stacking energy: -136.964 Base-Backbone interact. energy: 1.930 local terms energy: -144.374567 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -475.842686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.842686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.037926 (E_RNA) where: Base-Base interactions energy: -349.223 where: short stacking energy: -126.017 Base-Backbone interact. energy: 3.419 local terms energy: -132.869247 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -341.328074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.328074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.182271 (E_RNA) where: Base-Base interactions energy: -253.275 where: short stacking energy: -89.416 Base-Backbone interact. energy: -0.222 local terms energy: -96.684743 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 8.854 (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: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -357.982217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.982217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.119230 (E_RNA) where: Base-Base interactions energy: -253.030 where: short stacking energy: -95.928 Base-Backbone interact. energy: -0.551 local terms energy: -117.537969 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 13.137 (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: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -575.996296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.996296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.217251 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.487 local terms energy: -159.079058 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -571.909642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.909642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.008281 (E_RNA) where: Base-Base interactions energy: -414.936 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.473 local terms energy: -156.599505 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -50.351 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: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -542.534417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.534417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.202328 (E_RNA) where: Base-Base interactions energy: -391.333 where: short stacking energy: -147.908 Base-Backbone interact. energy: -0.339 local terms energy: -151.530947 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -40.829 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: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -548.601012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.601012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.773661 (E_RNA) where: Base-Base interactions energy: -399.478 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.005 local terms energy: -149.290337 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -499.428371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.428371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.463568 (E_RNA) where: Base-Base interactions energy: -367.124 where: short stacking energy: -138.297 Base-Backbone interact. energy: 2.565 local terms energy: -135.904881 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -502.143984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.143984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.677803 (E_RNA) where: Base-Base interactions energy: -372.837 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.908 local terms energy: -128.933481 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -502.305765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.305765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.082103 (E_RNA) where: Base-Base interactions energy: -365.416 where: short stacking energy: -140.147 Base-Backbone interact. energy: -0.640 local terms energy: -138.026720 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -479.083895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.083895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.343099 (E_RNA) where: Base-Base interactions energy: -356.763 where: short stacking energy: -127.286 Base-Backbone interact. energy: 0.383 local terms energy: -125.962984 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -360.261579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.261579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.240412 (E_RNA) where: Base-Base interactions energy: -279.706 where: short stacking energy: -102.915 Base-Backbone interact. energy: -0.532 local terms energy: -94.002287 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 13.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -370.040719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.040719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.214729 (E_RNA) where: Base-Base interactions energy: -271.758 where: short stacking energy: -100.720 Base-Backbone interact. energy: 2.320 local terms energy: -109.776845 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 9.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -572.197127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.197127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.340581 (E_RNA) where: Base-Base interactions energy: -414.175 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.021 local terms energy: -158.144719 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -48.664 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: 332 Temperature: 0.950000 Total energy: -565.990115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.990115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.507104 (E_RNA) where: Base-Base interactions energy: -403.946 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.172 local terms energy: -162.389855 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -561.031887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.031887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.175372 (E_RNA) where: Base-Base interactions energy: -401.666 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.002 local terms energy: -159.513458 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.143 (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: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -534.903436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.903436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.367276 (E_RNA) where: Base-Base interactions energy: -386.445 where: short stacking energy: -142.932 Base-Backbone interact. energy: -0.529 local terms energy: -148.393602 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -39.044 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -507.119147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.119147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.107066 (E_RNA) where: Base-Base interactions energy: -362.453 where: short stacking energy: -132.981 Base-Backbone interact. energy: -0.716 local terms energy: -144.938627 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -504.066075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.066075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.666229 (E_RNA) where: Base-Base interactions energy: -372.443 where: short stacking energy: -144.043 Base-Backbone interact. energy: 1.419 local terms energy: -133.642252 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -490.096764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.096764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.986873 (E_RNA) where: Base-Base interactions energy: -358.924 where: short stacking energy: -139.263 Base-Backbone interact. energy: 2.059 local terms energy: -139.121373 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 5.890 (S_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: 332 Temperature: 1.250000 Total energy: -488.415922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.415922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.309132 (E_RNA) where: Base-Base interactions energy: -366.256 where: short stacking energy: -138.494 Base-Backbone interact. energy: 1.623 local terms energy: -124.676416 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -36.717 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -404.802009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.802009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.657341 (E_RNA) where: Base-Base interactions energy: -285.896 where: short stacking energy: -106.078 Base-Backbone interact. energy: -0.010 local terms energy: -122.751882 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -366.590155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.590155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.886290 (E_RNA) where: Base-Base interactions energy: -279.510 where: short stacking energy: -107.365 Base-Backbone interact. energy: 4.099 local terms energy: -96.476171 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -568.156076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.156076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.480886 (E_RNA) where: Base-Base interactions energy: -409.048 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.025 local terms energy: -159.465125 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -575.584401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.584401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.187579 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.225 local terms energy: -159.743686 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -49.403 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: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -557.230830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.230830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.388781 (E_RNA) where: Base-Base interactions energy: -412.232 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.221 local terms energy: -144.935447 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -520.456002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.456002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.196358 (E_RNA) where: Base-Base interactions energy: -382.724 where: short stacking energy: -144.416 Base-Backbone interact. energy: -0.290 local terms energy: -138.182707 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -38.469 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: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -512.456098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.456098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.959811 (E_RNA) where: Base-Base interactions energy: -367.130 where: short stacking energy: -138.226 Base-Backbone interact. energy: 0.327 local terms energy: -146.156998 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -38.837 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: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -488.760941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.760941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.259355 (E_RNA) where: Base-Base interactions energy: -363.869 where: short stacking energy: -130.158 Base-Backbone interact. energy: -0.377 local terms energy: -125.013045 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -35.919 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: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -499.225442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.225442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.672554 (E_RNA) where: Base-Base interactions energy: -366.060 where: short stacking energy: -134.998 Base-Backbone interact. energy: 0.093 local terms energy: -133.705857 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -35.764 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: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -484.576269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.576269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.639245 (E_RNA) where: Base-Base interactions energy: -370.471 where: short stacking energy: -141.797 Base-Backbone interact. energy: 0.836 local terms energy: -116.004710 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -381.101061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.101061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.490654 (E_RNA) where: Base-Base interactions energy: -266.329 where: short stacking energy: -99.716 Base-Backbone interact. energy: -0.266 local terms energy: -120.895769 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -351.101625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.101625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.137469 (E_RNA) where: Base-Base interactions energy: -251.756 where: short stacking energy: -107.962 Base-Backbone interact. energy: 0.198 local terms energy: -106.579431 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -571.631485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.631485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.776386 (E_RNA) where: Base-Base interactions energy: -412.176 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.115 local terms energy: -159.485354 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -560.124919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.124919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.246499 (E_RNA) where: Base-Base interactions energy: -402.525 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.058 local terms energy: -157.663319 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -46.865 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: 334 Temperature: 1.000000 Total energy: -582.936596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.936596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.465410 (E_RNA) where: Base-Base interactions energy: -411.209 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.000 local terms energy: -172.256023 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -51.397 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: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -537.445486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.445486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.217100 (E_RNA) where: Base-Base interactions energy: -389.595 where: short stacking energy: -150.724 Base-Backbone interact. energy: 0.910 local terms energy: -150.018864 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -495.191083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.191083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.150289 (E_RNA) where: Base-Base interactions energy: -359.306 where: short stacking energy: -129.843 Base-Backbone interact. energy: 0.204 local terms energy: -137.048084 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -32.851 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: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -518.647957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.647957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.792223 (E_RNA) where: Base-Base interactions energy: -376.786 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.619 local terms energy: -142.387799 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -491.154563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.154563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.996561 (E_RNA) where: Base-Base interactions energy: -353.466 where: short stacking energy: -133.326 Base-Backbone interact. energy: -0.258 local terms energy: -138.272220 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -38.901 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: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -457.258259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.258259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.457573 (E_RNA) where: Base-Base interactions energy: -345.523 where: short stacking energy: -133.937 Base-Backbone interact. energy: 2.625 local terms energy: -116.559239 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -364.215969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.215969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.654043 (E_RNA) where: Base-Base interactions energy: -264.787 where: short stacking energy: -85.760 Base-Backbone interact. energy: 0.049 local terms energy: -103.916067 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -380.022629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.022629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.391988 (E_RNA) where: Base-Base interactions energy: -278.284 where: short stacking energy: -102.955 Base-Backbone interact. energy: -0.262 local terms energy: -112.846699 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 11.369 (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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -572.782460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.782460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811741 (E_RNA) where: Base-Base interactions energy: -417.835 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.308 local terms energy: -154.668825 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -46.565 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: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -575.430683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.430683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.773891 (E_RNA) where: Base-Base interactions energy: -409.696 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.005 local terms energy: -166.073754 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -561.856488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.856488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.063910 (E_RNA) where: Base-Base interactions energy: -405.370 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.620 local terms energy: -156.073276 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -50.086 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: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -527.936283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.936283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.286806 (E_RNA) where: Base-Base interactions energy: -395.544 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.813 local terms energy: -132.960330 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -500.723368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.723368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.270297 (E_RNA) where: Base-Base interactions energy: -366.757 where: short stacking energy: -133.625 Base-Backbone interact. energy: -1.014 local terms energy: -136.499891 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -35.799 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: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -511.557983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.557983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.576863 (E_RNA) where: Base-Base interactions energy: -372.172 where: short stacking energy: -140.161 Base-Backbone interact. energy: -1.888 local terms energy: -141.516081 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -473.325252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.325252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.663951 (E_RNA) where: Base-Base interactions energy: -350.281 where: short stacking energy: -127.600 Base-Backbone interact. energy: 1.487 local terms energy: -132.870600 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -457.186892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.186892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.817275 (E_RNA) where: Base-Base interactions energy: -343.700 where: short stacking energy: -126.497 Base-Backbone interact. energy: -0.172 local terms energy: -115.945291 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -384.013367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.013367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.585968 (E_RNA) where: Base-Base interactions energy: -285.810 where: short stacking energy: -102.701 Base-Backbone interact. energy: 0.358 local terms energy: -104.134246 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -388.640814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.640814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.651233 (E_RNA) where: Base-Base interactions energy: -277.122 where: short stacking energy: -103.754 Base-Backbone interact. energy: -0.179 local terms energy: -114.350258 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -582.761373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.810101 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.000 local terms energy: -169.449027 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -567.529997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.529997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.686765 (E_RNA) where: Base-Base interactions energy: -406.841 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.002 local terms energy: -160.843875 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -555.483249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.483249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.734532 (E_RNA) where: Base-Base interactions energy: -399.133 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.640 local terms energy: -155.960975 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -47.977 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: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -524.486111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.486111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.277467 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -145.102 Base-Backbone interact. energy: 3.823 local terms energy: -135.968498 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -507.179279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.179279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.971704 (E_RNA) where: Base-Base interactions energy: -373.275 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.757 local terms energy: -137.939558 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 4.792 (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: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -497.871723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.871723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.526072 (E_RNA) where: Base-Base interactions energy: -375.552 where: short stacking energy: -139.924 Base-Backbone interact. energy: -0.440 local terms energy: -123.534496 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -489.038345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.038345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.743347 (E_RNA) where: Base-Base interactions energy: -362.985 where: short stacking energy: -134.997 Base-Backbone interact. energy: 2.194 local terms energy: -128.952589 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -32.756 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: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -464.915376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.915376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.632889 (E_RNA) where: Base-Base interactions energy: -332.221 where: short stacking energy: -117.040 Base-Backbone interact. energy: -0.188 local terms energy: -139.223463 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -410.626399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.626399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.494411 (E_RNA) where: Base-Base interactions energy: -302.575 where: short stacking energy: -109.850 Base-Backbone interact. energy: -0.668 local terms energy: -109.251289 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -28.544 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -371.934045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.934045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.959816 (E_RNA) where: Base-Base interactions energy: -273.333 where: short stacking energy: -91.371 Base-Backbone interact. energy: -1.008 local terms energy: -103.618233 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -580.115380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.115380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.398077 (E_RNA) where: Base-Base interactions energy: -414.426 where: short stacking energy: -166.768 Base-Backbone interact. energy: -0.001 local terms energy: -166.422819 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -576.390341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.390341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.559180 (E_RNA) where: Base-Base interactions energy: -413.694 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.003 local terms energy: -162.862366 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -48.606 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: 337 Temperature: 1.000000 Total energy: -558.249852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.249852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.429526 (E_RNA) where: Base-Base interactions energy: -397.245 where: short stacking energy: -155.080 Base-Backbone interact. energy: -0.002 local terms energy: -161.182755 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -506.119878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.119878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.036074 (E_RNA) where: Base-Base interactions energy: -370.885 where: short stacking energy: -135.632 Base-Backbone interact. energy: -1.112 local terms energy: -136.039189 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 1.916 (S_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: 337 Temperature: 1.100000 Total energy: -520.783011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.783011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.882147 (E_RNA) where: Base-Base interactions energy: -378.590 where: short stacking energy: -137.828 Base-Backbone interact. energy: -1.720 local terms energy: -140.572541 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -496.127113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.127113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.575315 (E_RNA) where: Base-Base interactions energy: -371.077 where: short stacking energy: -141.678 Base-Backbone interact. energy: 7.493 local terms energy: -132.991288 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -493.181364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.181364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.431789 (E_RNA) where: Base-Base interactions energy: -358.716 where: short stacking energy: -133.894 Base-Backbone interact. energy: -0.883 local terms energy: -135.833091 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -475.956250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.956250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.815771 (E_RNA) where: Base-Base interactions energy: -350.516 where: short stacking energy: -129.834 Base-Backbone interact. energy: 0.255 local terms energy: -130.554692 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -416.505763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.505763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.021464 (E_RNA) where: Base-Base interactions energy: -308.348 where: short stacking energy: -113.265 Base-Backbone interact. energy: 1.530 local terms energy: -115.203269 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. 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: -353.855124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.855124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.203949 (E_RNA) where: Base-Base interactions energy: -272.664 where: short stacking energy: -97.041 Base-Backbone interact. energy: 1.391 local terms energy: -90.930889 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 8.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -565.678728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.678728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.769933 (E_RNA) where: Base-Base interactions energy: -406.305 where: short stacking energy: -151.675 Base-Backbone interact. energy: -0.038 local terms energy: -159.427380 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -573.600710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.600710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.839440 (E_RNA) where: Base-Base interactions energy: -412.604 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.001 local terms energy: -162.372489 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.239 (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: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -568.253126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.253126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.623367 (E_RNA) where: Base-Base interactions energy: -408.153 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.270 local terms energy: -160.199591 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -511.132833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.132833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.532526 (E_RNA) where: Base-Base interactions energy: -374.936 where: short stacking energy: -137.753 Base-Backbone interact. energy: -1.205 local terms energy: -136.391334 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -495.995402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.995402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.126517 (E_RNA) where: Base-Base interactions energy: -375.332 where: short stacking energy: -144.005 Base-Backbone interact. energy: -0.703 local terms energy: -125.091139 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -493.334181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.334181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.610420 (E_RNA) where: Base-Base interactions energy: -377.561 where: short stacking energy: -134.970 Base-Backbone interact. energy: 0.426 local terms energy: -116.476336 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -33.756 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: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -492.227150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.227150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.381259 (E_RNA) where: Base-Base interactions energy: -360.153 where: short stacking energy: -131.876 Base-Backbone interact. energy: 1.010 local terms energy: -134.601026 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -506.859920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.859920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.194311 (E_RNA) where: Base-Base interactions energy: -379.446 where: short stacking energy: -138.272 Base-Backbone interact. energy: -1.090 local terms energy: -126.658211 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -37.852 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: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -441.739424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.739424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.222432 (E_RNA) where: Base-Base interactions energy: -326.557 where: short stacking energy: -122.461 Base-Backbone interact. energy: 1.205 local terms energy: -117.870995 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -350.083004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.083004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.982537 (E_RNA) where: Base-Base interactions energy: -247.467 where: short stacking energy: -85.709 Base-Backbone interact. energy: -1.000 local terms energy: -112.516104 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -13.894 Dist. restrs. and SS energy: 10.900 (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: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -576.663384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.663384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.068657 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.046 local terms energy: -162.178440 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -574.454512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.454512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.541858 (E_RNA) where: Base-Base interactions energy: -416.592 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.194 local terms energy: -157.755228 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -569.796487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.796487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.013278 (E_RNA) where: Base-Base interactions energy: -408.524 where: short stacking energy: -163.889 Base-Backbone interact. energy: 0.569 local terms energy: -162.058435 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -522.683530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.683530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.764876 (E_RNA) where: Base-Base interactions energy: -390.453 where: short stacking energy: -148.909 Base-Backbone interact. energy: -0.087 local terms energy: -133.224743 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -38.136 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: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -503.821759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.821759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.201135 (E_RNA) where: Base-Base interactions energy: -358.733 where: short stacking energy: -135.726 Base-Backbone interact. energy: -1.503 local terms energy: -144.965540 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -502.326558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.326558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.782245 (E_RNA) where: Base-Base interactions energy: -365.426 where: short stacking energy: -135.182 Base-Backbone interact. energy: -1.489 local terms energy: -135.867409 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -490.913662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.913662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.477969 (E_RNA) where: Base-Base interactions energy: -358.409 where: short stacking energy: -136.949 Base-Backbone interact. energy: -0.439 local terms energy: -133.630615 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -451.688812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.688812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.658252 (E_RNA) where: Base-Base interactions energy: -324.391 where: short stacking energy: -121.681 Base-Backbone interact. energy: -0.286 local terms energy: -128.981473 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 1.969 (S_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: 339 Temperature: 1.300000 Total energy: -474.487793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.487793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.060947 (E_RNA) where: Base-Base interactions energy: -357.272 where: short stacking energy: -130.848 Base-Backbone interact. energy: -1.282 local terms energy: -116.506277 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -330.015549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.015549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.703705 (E_RNA) where: Base-Base interactions energy: -225.824 where: short stacking energy: -85.892 Base-Backbone interact. energy: -0.324 local terms energy: -113.554809 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 9.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -579.359723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.359723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.348993 (E_RNA) where: Base-Base interactions energy: -414.380 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.600 local terms energy: -165.369144 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -569.446775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.446775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463175 (E_RNA) where: Base-Base interactions energy: -416.086 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.578 local terms energy: -152.799510 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -562.767051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.767051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.942289 (E_RNA) where: Base-Base interactions energy: -402.148 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.024 local terms energy: -160.770081 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -529.192081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.192081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.893710 (E_RNA) where: Base-Base interactions energy: -384.108 where: short stacking energy: -143.456 Base-Backbone interact. energy: -0.073 local terms energy: -146.711798 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -38.283 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: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -509.296079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.296079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.490446 (E_RNA) where: Base-Base interactions energy: -379.170 where: short stacking energy: -143.112 Base-Backbone interact. energy: 1.846 local terms energy: -134.166804 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -513.608060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.608060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.980628 (E_RNA) where: Base-Base interactions energy: -380.814 where: short stacking energy: -138.238 Base-Backbone interact. energy: -0.699 local terms energy: -132.468224 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -462.795696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.795696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.937186 (E_RNA) where: Base-Base interactions energy: -343.018 where: short stacking energy: -132.310 Base-Backbone interact. energy: 3.325 local terms energy: -125.243855 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -479.890294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.890294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.471360 (E_RNA) where: Base-Base interactions energy: -344.121 where: short stacking energy: -122.934 Base-Backbone interact. energy: -0.681 local terms energy: -138.669357 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -483.008101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.008101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.732523 (E_RNA) where: Base-Base interactions energy: -355.398 where: short stacking energy: -139.459 Base-Backbone interact. energy: 2.985 local terms energy: -132.319763 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -342.871759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.743573 (E_RNA) where: Base-Base interactions energy: -255.577 where: short stacking energy: -85.806 Base-Backbone interact. energy: 3.361 local terms energy: -99.526617 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 8.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -570.444605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.444605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.028418 (E_RNA) where: Base-Base interactions energy: -414.904 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.249 local terms energy: -155.874734 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -47.928 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: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -568.877362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.877362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.183058 (E_RNA) where: Base-Base interactions energy: -412.094 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.026 local terms energy: -157.062351 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -562.540837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.540837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.745768 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.002 local terms energy: -148.175644 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -520.849655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.849655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.115707 (E_RNA) where: Base-Base interactions energy: -391.979 where: short stacking energy: -140.379 Base-Backbone interact. energy: -1.104 local terms energy: -128.032998 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -36.317 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: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -501.551323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.551323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.281480 (E_RNA) where: Base-Base interactions energy: -359.311 where: short stacking energy: -135.075 Base-Backbone interact. energy: -0.849 local terms energy: -143.121480 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -513.770507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.770507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.539546 (E_RNA) where: Base-Base interactions energy: -378.075 where: short stacking energy: -142.650 Base-Backbone interact. energy: -1.211 local terms energy: -137.264421 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -472.735562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.735562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.472240 (E_RNA) where: Base-Base interactions energy: -330.415 where: short stacking energy: -129.209 Base-Backbone interact. energy: 0.540 local terms energy: -144.596753 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -37.490 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: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -490.941790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.941790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.072913 (E_RNA) where: Base-Base interactions energy: -354.859 where: short stacking energy: -138.460 Base-Backbone interact. energy: 1.152 local terms energy: -139.366709 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -463.018376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.018376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.589733 (E_RNA) where: Base-Base interactions energy: -341.769 where: short stacking energy: -126.322 Base-Backbone interact. energy: 1.724 local terms energy: -124.544786 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -355.666415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.666415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.587635 (E_RNA) where: Base-Base interactions energy: -258.628 where: short stacking energy: -92.840 Base-Backbone interact. energy: -0.772 local terms energy: -101.187483 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -574.460475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.460475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.677866 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.578 local terms energy: -159.171868 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -575.414570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.414570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.635426 (E_RNA) where: Base-Base interactions energy: -411.123 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.864 local terms energy: -163.648142 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.999 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: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -560.007345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.007345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.128391 (E_RNA) where: Base-Base interactions energy: -405.769 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.122 local terms energy: -154.237404 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -45.817 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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -496.061661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.061661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.298330 (E_RNA) where: Base-Base interactions energy: -359.648 where: short stacking energy: -130.376 Base-Backbone interact. energy: 0.092 local terms energy: -144.741799 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 8.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -497.405585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.405585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.473453 (E_RNA) where: Base-Base interactions energy: -365.300 where: short stacking energy: -134.579 Base-Backbone interact. energy: -0.325 local terms energy: -133.848649 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -35.000 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: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -497.453764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.453764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.808399 (E_RNA) where: Base-Base interactions energy: -366.710 where: short stacking energy: -134.349 Base-Backbone interact. energy: 1.395 local terms energy: -134.540267 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -476.609226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.609226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.976613 (E_RNA) where: Base-Base interactions energy: -348.287 where: short stacking energy: -124.739 Base-Backbone interact. energy: -1.492 local terms energy: -128.196925 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -30.575 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: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -461.126856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.126856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.602747 (E_RNA) where: Base-Base interactions energy: -342.702 where: short stacking energy: -133.125 Base-Backbone interact. energy: 2.372 local terms energy: -123.272576 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -439.666428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.666428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.938223 (E_RNA) where: Base-Base interactions energy: -319.966 where: short stacking energy: -128.667 Base-Backbone interact. energy: -1.146 local terms energy: -121.825928 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -363.727317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.727317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.186485 (E_RNA) where: Base-Base interactions energy: -285.254 where: short stacking energy: -92.980 Base-Backbone interact. energy: 1.621 local terms energy: -92.553679 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -21.101 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: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -581.838085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.838085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.088203 (E_RNA) where: Base-Base interactions energy: -423.484 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.324 local terms energy: -158.422920 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -572.798268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.798268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.917753 (E_RNA) where: Base-Base interactions energy: -405.209 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.008 local terms energy: -167.701232 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -48.421 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: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -557.876964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.876964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.251691 (E_RNA) where: Base-Base interactions energy: -401.550 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.013 local terms energy: -156.688587 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -46.308 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: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -533.137075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.137075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.331112 (E_RNA) where: Base-Base interactions energy: -395.087 where: short stacking energy: -150.291 Base-Backbone interact. energy: 0.942 local terms energy: -139.186154 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -38.956 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: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -502.220776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.220776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.843605 (E_RNA) where: Base-Base interactions energy: -363.131 where: short stacking energy: -137.312 Base-Backbone interact. energy: 0.262 local terms energy: -139.974555 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -36.644 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: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -495.053376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.053376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.999746 (E_RNA) where: Base-Base interactions energy: -355.830 where: short stacking energy: -140.344 Base-Backbone interact. energy: 4.492 local terms energy: -145.661866 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -488.965747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.965747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.612914 (E_RNA) where: Base-Base interactions energy: -348.765 where: short stacking energy: -124.587 Base-Backbone interact. energy: -0.738 local terms energy: -141.290727 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -479.135764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.135764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.427234 (E_RNA) where: Base-Base interactions energy: -353.460 where: short stacking energy: -134.282 Base-Backbone interact. energy: -1.000 local terms energy: -125.966987 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -33.665 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -460.480852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.480852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.430516 (E_RNA) where: Base-Base interactions energy: -342.455 where: short stacking energy: -120.239 Base-Backbone interact. energy: 1.501 local terms energy: -120.476599 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -340.574449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.574449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.275991 (E_RNA) where: Base-Base interactions energy: -251.787 where: short stacking energy: -89.354 Base-Backbone interact. energy: -1.159 local terms energy: -97.329846 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -11.112 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 9.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -580.015965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.015965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.171329 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.005 local terms energy: -164.781498 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -51.606 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -572.542416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.542416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.614777 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.007 local terms energy: -156.748534 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -46.322 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: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -524.364984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.364984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.790631 (E_RNA) where: Base-Base interactions energy: -381.116 where: short stacking energy: -143.462 Base-Backbone interact. energy: 2.346 local terms energy: -146.942570 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -550.232134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.232134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.520928 (E_RNA) where: Base-Base interactions energy: -398.832 where: short stacking energy: -151.472 Base-Backbone interact. energy: -0.054 local terms energy: -151.634555 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -505.416811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.416811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.543667 (E_RNA) where: Base-Base interactions energy: -366.479 where: short stacking energy: -137.518 Base-Backbone interact. energy: 0.199 local terms energy: -140.264407 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -36.189 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -505.837724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.837724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.445976 (E_RNA) where: Base-Base interactions energy: -368.681 where: short stacking energy: -138.225 Base-Backbone interact. energy: -0.593 local terms energy: -137.172186 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -461.620966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.620966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.913131 (E_RNA) where: Base-Base interactions energy: -357.527 where: short stacking energy: -131.395 Base-Backbone interact. energy: 1.068 local terms energy: -108.454912 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -474.540060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.540060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.978079 (E_RNA) where: Base-Base interactions energy: -354.039 where: short stacking energy: -138.219 Base-Backbone interact. energy: -0.590 local terms energy: -125.708062 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -461.843844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.843844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.346550 (E_RNA) where: Base-Base interactions energy: -333.578 where: short stacking energy: -127.121 Base-Backbone interact. energy: 0.222 local terms energy: -128.990279 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -34.014 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: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -332.278782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.278782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.094269 (E_RNA) where: Base-Base interactions energy: -235.571 where: short stacking energy: -83.862 Base-Backbone interact. energy: 2.590 local terms energy: -107.113733 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 7.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -565.884402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.884402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.408748 (E_RNA) where: Base-Base interactions energy: -405.992 where: short stacking energy: -151.975 Base-Backbone interact. energy: -0.420 local terms energy: -159.997161 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -44.825 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: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -575.157446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.157446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.397402 (E_RNA) where: Base-Base interactions energy: -411.892 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.002 local terms energy: -163.503924 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -535.809429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.809429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.971179 (E_RNA) where: Base-Base interactions energy: -394.869 where: short stacking energy: -145.736 Base-Backbone interact. energy: -0.412 local terms energy: -141.362251 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -542.765189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.765189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.944014 (E_RNA) where: Base-Base interactions energy: -390.128 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.046 local terms energy: -152.770667 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -49.552 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: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -521.217264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.217264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.364489 (E_RNA) where: Base-Base interactions energy: -378.246 where: short stacking energy: -146.049 Base-Backbone interact. energy: -0.990 local terms energy: -142.128684 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -494.872168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.872168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.042867 (E_RNA) where: Base-Base interactions energy: -368.853 where: short stacking energy: -133.600 Base-Backbone interact. energy: -0.110 local terms energy: -127.079675 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -34.270 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: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -476.141277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.141277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.693243 (E_RNA) where: Base-Base interactions energy: -352.277 where: short stacking energy: -129.913 Base-Backbone interact. energy: -1.112 local terms energy: -126.304811 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 3.552 (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: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -475.774327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.774327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.949912 (E_RNA) where: Base-Base interactions energy: -360.334 where: short stacking energy: -141.700 Base-Backbone interact. energy: 1.429 local terms energy: -118.045275 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -477.241461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.241461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.088793 (E_RNA) where: Base-Base interactions energy: -357.621 where: short stacking energy: -132.639 Base-Backbone interact. energy: -0.862 local terms energy: -121.969510 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -271.646146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.646146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.368220 (E_RNA) where: Base-Base interactions energy: -200.443 where: short stacking energy: -73.181 Base-Backbone interact. energy: 8.723 local terms energy: -91.648266 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -8.478 Dist. restrs. and SS energy: 11.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -577.765159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.765159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.834542 (E_RNA) where: Base-Base interactions energy: -409.148 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.063 local terms energy: -168.623468 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.266 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -571.005046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.005046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.134277 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.001 local terms energy: -157.487217 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -543.823757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.823757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.138005 (E_RNA) where: Base-Base interactions energy: -402.492 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.172 local terms energy: -141.474133 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -45.466 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: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -520.472143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.472143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.217490 (E_RNA) where: Base-Base interactions energy: -381.099 where: short stacking energy: -141.994 Base-Backbone interact. energy: -0.474 local terms energy: -144.127262 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -524.891822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.891822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.262573 (E_RNA) where: Base-Base interactions energy: -391.637 where: short stacking energy: -146.697 Base-Backbone interact. energy: 2.635 local terms energy: -136.260893 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -493.380367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.380367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.206550 (E_RNA) where: Base-Base interactions energy: -363.853 where: short stacking energy: -132.900 Base-Backbone interact. energy: 0.221 local terms energy: -130.574144 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -467.250539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.250539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.422226 (E_RNA) where: Base-Base interactions energy: -354.912 where: short stacking energy: -128.413 Base-Backbone interact. energy: -0.316 local terms energy: -115.194142 where: bonds (distance) C4'-P energy: -9.428 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -32.527 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: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -453.068313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.068313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.639200 (E_RNA) where: Base-Base interactions energy: -326.163 where: short stacking energy: -115.073 Base-Backbone interact. energy: 0.332 local terms energy: -129.808014 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -33.962 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: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -452.014305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.014305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.963631 (E_RNA) where: Base-Base interactions energy: -352.977 where: short stacking energy: -130.794 Base-Backbone interact. energy: 11.575 local terms energy: -113.458410 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -279.259674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.259674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.538287 (E_RNA) where: Base-Base interactions energy: -179.883 where: short stacking energy: -70.576 Base-Backbone interact. energy: 4.409 local terms energy: -118.064443 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 14.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -586.749849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.749849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.871000 (E_RNA) where: Base-Base interactions energy: -415.997 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.280 local terms energy: -170.594044 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.986 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: 347 Temperature: 0.950000 Total energy: -572.527439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.527439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.646264 (E_RNA) where: Base-Base interactions energy: -408.395 where: short stacking energy: -161.062 Base-Backbone interact. energy: -1.003 local terms energy: -163.248441 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.427 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: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -556.046777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.046777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.224381 (E_RNA) where: Base-Base interactions energy: -401.483 where: short stacking energy: -155.896 Base-Backbone interact. energy: 0.225 local terms energy: -154.966051 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -519.290114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.290114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.654686 (E_RNA) where: Base-Base interactions energy: -378.133 where: short stacking energy: -143.787 Base-Backbone interact. energy: 0.369 local terms energy: -141.891068 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -511.235342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.235342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.478793 (E_RNA) where: Base-Base interactions energy: -379.274 where: short stacking energy: -140.426 Base-Backbone interact. energy: -1.063 local terms energy: -137.389053 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -482.116093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.116093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.382883 (E_RNA) where: Base-Base interactions energy: -349.067 where: short stacking energy: -129.502 Base-Backbone interact. energy: -0.220 local terms energy: -136.096363 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 3.267 (S_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: -477.612827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.612827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.789241 (E_RNA) where: Base-Base interactions energy: -343.879 where: short stacking energy: -125.729 Base-Backbone interact. energy: -0.130 local terms energy: -135.779726 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -465.565355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.565355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.545068 (E_RNA) where: Base-Base interactions energy: -345.435 where: short stacking energy: -127.706 Base-Backbone interact. energy: -0.571 local terms energy: -122.688390 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -455.302248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.302248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.018746 (E_RNA) where: Base-Base interactions energy: -331.861 where: short stacking energy: -123.026 Base-Backbone interact. energy: -0.448 local terms energy: -125.710064 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -34.231 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: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -306.846085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.846085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.865336 (E_RNA) where: Base-Base interactions energy: -221.839 where: short stacking energy: -78.322 Base-Backbone interact. energy: -0.545 local terms energy: -100.482067 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 16.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -585.940901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.940901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.064903 (E_RNA) where: Base-Base interactions energy: -421.129 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.075 local terms energy: -164.861280 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -559.538302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.551008 (E_RNA) where: Base-Base interactions energy: -403.630 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.103 local terms energy: -155.817994 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -564.274683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.274683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.386533 (E_RNA) where: Base-Base interactions energy: -404.799 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.026 local terms energy: -159.562358 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -530.706675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.706675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.064116 (E_RNA) where: Base-Base interactions energy: -388.629 where: short stacking energy: -142.580 Base-Backbone interact. energy: 1.502 local terms energy: -143.936882 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -38.764 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: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -511.875757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.875757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.455612 (E_RNA) where: Base-Base interactions energy: -366.780 where: short stacking energy: -139.073 Base-Backbone interact. energy: -1.488 local terms energy: -144.188134 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -39.533 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: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -486.736765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.736765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.144911 (E_RNA) where: Base-Base interactions energy: -358.873 where: short stacking energy: -136.753 Base-Backbone interact. energy: 0.773 local terms energy: -131.044689 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -32.922 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: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -476.328885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.328885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.239606 (E_RNA) where: Base-Base interactions energy: -342.401 where: short stacking energy: -123.263 Base-Backbone interact. energy: -0.840 local terms energy: -134.998168 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -445.006173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.006173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.030097 (E_RNA) where: Base-Base interactions energy: -336.956 where: short stacking energy: -131.487 Base-Backbone interact. energy: 3.685 local terms energy: -114.758758 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -432.932212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.932212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.273681 (E_RNA) where: Base-Base interactions energy: -323.986 where: short stacking energy: -121.275 Base-Backbone interact. energy: 0.445 local terms energy: -111.732289 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -329.042924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.042924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.148725 (E_RNA) where: Base-Base interactions energy: -243.547 where: short stacking energy: -76.949 Base-Backbone interact. energy: 1.745 local terms energy: -99.346712 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 12.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -585.899490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.899490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.008139 (E_RNA) where: Base-Base interactions energy: -419.229 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.003 local terms energy: -166.776383 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -50.287 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: 349 Temperature: 0.950000 Total energy: -566.031655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.031655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.239883 (E_RNA) where: Base-Base interactions energy: -400.573 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.979 local terms energy: -164.687417 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -50.318 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -566.670657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.670657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.970530 (E_RNA) where: Base-Base interactions energy: -412.839 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.365 local terms energy: -153.766612 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -528.390300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.390300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.468872 (E_RNA) where: Base-Base interactions energy: -376.344 where: short stacking energy: -138.885 Base-Backbone interact. energy: 1.178 local terms energy: -156.302688 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -515.159181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.159181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.027845 (E_RNA) where: Base-Base interactions energy: -387.423 where: short stacking energy: -143.539 Base-Backbone interact. energy: -0.336 local terms energy: -128.268208 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -480.539179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.539179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.323469 (E_RNA) where: Base-Base interactions energy: -347.550 where: short stacking energy: -132.184 Base-Backbone interact. energy: 6.012 local terms energy: -140.785623 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -475.297399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.297399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.226768 (E_RNA) where: Base-Base interactions energy: -341.937 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.859 local terms energy: -133.431409 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -457.998715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.998715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.743045 (E_RNA) where: Base-Base interactions energy: -341.611 where: short stacking energy: -118.878 Base-Backbone interact. energy: 1.001 local terms energy: -118.310393 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -437.301649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.301649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.537222 (E_RNA) where: Base-Base interactions energy: -325.014 where: short stacking energy: -126.893 Base-Backbone interact. energy: -0.302 local terms energy: -117.221423 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 5.236 (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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -310.333662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.333662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.078250 (E_RNA) where: Base-Base interactions energy: -230.653 where: short stacking energy: -69.242 Base-Backbone interact. energy: 2.182 local terms energy: -91.606520 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 9.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -569.161190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.161190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.629914 (E_RNA) where: Base-Base interactions energy: -408.702 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.123 local terms energy: -160.804987 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -575.860437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.860437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.107583 (E_RNA) where: Base-Base interactions energy: -409.927 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.009 local terms energy: -166.171883 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -574.187784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.187784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.449616 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.042 local terms energy: -159.502005 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -520.305624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.305624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.514355 (E_RNA) where: Base-Base interactions energy: -388.086 where: short stacking energy: -144.138 Base-Backbone interact. energy: -1.442 local terms energy: -130.986840 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -35.532 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: 350 Temperature: 1.100000 Total energy: -491.350876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.350876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.759391 (E_RNA) where: Base-Base interactions energy: -360.875 where: short stacking energy: -131.930 Base-Backbone interact. energy: 0.529 local terms energy: -132.413280 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -492.216187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.216187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.724845 (E_RNA) where: Base-Base interactions energy: -354.492 where: short stacking energy: -125.931 Base-Backbone interact. energy: -0.788 local terms energy: -137.444705 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -498.789334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.789334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.523093 (E_RNA) where: Base-Base interactions energy: -362.177 where: short stacking energy: -128.709 Base-Backbone interact. energy: -0.660 local terms energy: -137.685792 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -465.466940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.466940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.676751 (E_RNA) where: Base-Base interactions energy: -355.071 where: short stacking energy: -140.147 Base-Backbone interact. energy: 2.404 local terms energy: -114.010051 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -34.853 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: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -430.830898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.830898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.911877 (E_RNA) where: Base-Base interactions energy: -312.964 where: short stacking energy: -115.949 Base-Backbone interact. energy: -0.464 local terms energy: -120.483450 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -335.763195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.763195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.021859 (E_RNA) where: Base-Base interactions energy: -247.073 where: short stacking energy: -82.897 Base-Backbone interact. energy: 5.806 local terms energy: -108.755436 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 14.259 (S_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: 351 Temperature: 0.900000 Total energy: -564.338161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.338161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.415962 (E_RNA) where: Base-Base interactions energy: -404.227 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.218 local terms energy: -159.970859 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -47.025 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: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -567.653335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.653335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.960502 (E_RNA) where: Base-Base interactions energy: -407.940 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.001 local terms energy: -160.019236 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -556.999147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.999147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.234818 (E_RNA) where: Base-Base interactions energy: -398.178 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.414 local terms energy: -158.643466 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -505.734569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.734569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.582260 (E_RNA) where: Base-Base interactions energy: -368.332 where: short stacking energy: -141.738 Base-Backbone interact. energy: 0.405 local terms energy: -138.655980 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -504.514973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.514973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.915608 (E_RNA) where: Base-Base interactions energy: -366.217 where: short stacking energy: -141.888 Base-Backbone interact. energy: -0.186 local terms energy: -139.513047 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 1.401 (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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -504.537919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.537919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.319136 (E_RNA) where: Base-Base interactions energy: -370.579 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.999 local terms energy: -133.740531 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -493.637846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.637846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.499093 (E_RNA) where: Base-Base interactions energy: -357.538 where: short stacking energy: -131.287 Base-Backbone interact. energy: 2.161 local terms energy: -140.121791 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 1.861 (S_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: 351 Temperature: 1.250000 Total energy: -454.414127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.414127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.834452 (E_RNA) where: Base-Base interactions energy: -337.469 where: short stacking energy: -136.862 Base-Backbone interact. energy: 2.536 local terms energy: -123.901939 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -471.612664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.612664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.647230 (E_RNA) where: Base-Base interactions energy: -360.353 where: short stacking energy: -131.382 Base-Backbone interact. energy: 1.915 local terms energy: -114.209397 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -318.485255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.485255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.917924 (E_RNA) where: Base-Base interactions energy: -228.341 where: short stacking energy: -94.069 Base-Backbone interact. energy: 3.904 local terms energy: -103.481145 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 9.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -575.278212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.278212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.479811 (E_RNA) where: Base-Base interactions energy: -414.770 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.020 local terms energy: -160.787606 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -563.903108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.903108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.987404 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.122 local terms energy: -158.525588 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -47.992 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -561.792628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.792628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943921 (E_RNA) where: Base-Base interactions energy: -400.937 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.004 local terms energy: -161.002092 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -50.347 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: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -501.599262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.599262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.938495 (E_RNA) where: Base-Base interactions energy: -365.364 where: short stacking energy: -135.839 Base-Backbone interact. energy: 0.288 local terms energy: -136.862617 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -499.407717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.407717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.020979 (E_RNA) where: Base-Base interactions energy: -368.393 where: short stacking energy: -135.008 Base-Backbone interact. energy: 1.736 local terms energy: -133.364595 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -492.146022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.146022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.475770 (E_RNA) where: Base-Base interactions energy: -356.778 where: short stacking energy: -125.837 Base-Backbone interact. energy: -0.730 local terms energy: -136.137382 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -493.262176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.262176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.555571 (E_RNA) where: Base-Base interactions energy: -364.137 where: short stacking energy: -132.544 Base-Backbone interact. energy: -1.890 local terms energy: -128.528145 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 1.293 (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: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -451.202288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.202288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.750652 (E_RNA) where: Base-Base interactions energy: -321.561 where: short stacking energy: -118.713 Base-Backbone interact. energy: -0.580 local terms energy: -134.610044 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 5.548 (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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -468.441754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.441754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.348032 (E_RNA) where: Base-Base interactions energy: -342.018 where: short stacking energy: -132.550 Base-Backbone interact. energy: 0.486 local terms energy: -130.816270 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -330.337489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.337489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.595000 (E_RNA) where: Base-Base interactions energy: -243.515 where: short stacking energy: -86.896 Base-Backbone interact. energy: 0.733 local terms energy: -98.812938 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 11.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -578.637555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.637555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.067864 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.003 local terms energy: -162.197235 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -50.576 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: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -563.280239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.280239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.598662 (E_RNA) where: Base-Base interactions energy: -402.981 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.047 local terms energy: -160.570047 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -47.500 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: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -569.662301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.662301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.791327 (E_RNA) where: Base-Base interactions energy: -410.264 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.028 local terms energy: -159.499130 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.894 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: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -499.437734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.437734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.806439 (E_RNA) where: Base-Base interactions energy: -362.649 where: short stacking energy: -142.313 Base-Backbone interact. energy: 0.309 local terms energy: -138.587091 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -501.319630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.319630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.120158 (E_RNA) where: Base-Base interactions energy: -373.204 where: short stacking energy: -138.239 Base-Backbone interact. energy: -0.370 local terms energy: -128.546341 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -523.338628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.338628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.743481 (E_RNA) where: Base-Base interactions energy: -375.694 where: short stacking energy: -142.035 Base-Backbone interact. energy: -1.567 local terms energy: -146.482721 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -501.016721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.016721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.548579 (E_RNA) where: Base-Base interactions energy: -366.821 where: short stacking energy: -134.644 Base-Backbone interact. energy: 3.920 local terms energy: -138.647307 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -29.646 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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -482.569814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.569814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.901245 (E_RNA) where: Base-Base interactions energy: -347.637 where: short stacking energy: -129.414 Base-Backbone interact. energy: -0.543 local terms energy: -136.328853 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -453.491544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.491544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.842334 (E_RNA) where: Base-Base interactions energy: -343.008 where: short stacking energy: -119.702 Base-Backbone interact. energy: 2.483 local terms energy: -114.316650 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -33.574 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: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -378.498392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.498392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.956469 (E_RNA) where: Base-Base interactions energy: -264.198 where: short stacking energy: -81.711 Base-Backbone interact. energy: 0.612 local terms energy: -120.370043 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -18.337 Dist. restrs. and SS energy: 5.458 (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: 354 Temperature: 0.900000 Total energy: -580.589778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.589778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.767489 (E_RNA) where: Base-Base interactions energy: -410.520 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.021 local terms energy: -174.213176 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.986 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -568.776658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.776658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.931740 (E_RNA) where: Base-Base interactions energy: -410.522 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.214 local terms energy: -158.195386 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -48.643 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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -567.984062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.984062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.776084 (E_RNA) where: Base-Base interactions energy: -403.186 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.000 local terms energy: -165.590058 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -48.164 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: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -517.856112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.856112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.130917 (E_RNA) where: Base-Base interactions energy: -381.599 where: short stacking energy: -150.048 Base-Backbone interact. energy: -0.221 local terms energy: -136.311014 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -512.498693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.498693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.218614 (E_RNA) where: Base-Base interactions energy: -385.468 where: short stacking energy: -148.312 Base-Backbone interact. energy: 0.635 local terms energy: -128.385604 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -37.034 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: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -496.837517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.837517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.829261 (E_RNA) where: Base-Base interactions energy: -357.220 where: short stacking energy: -129.694 Base-Backbone interact. energy: -1.436 local terms energy: -141.173202 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 2.992 (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: 354 Temperature: 1.200000 Total energy: -493.958144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.958144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.169521 (E_RNA) where: Base-Base interactions energy: -357.643 where: short stacking energy: -136.288 Base-Backbone interact. energy: -0.320 local terms energy: -137.675201 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -462.619158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.619158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.596266 (E_RNA) where: Base-Base interactions energy: -327.208 where: short stacking energy: -124.903 Base-Backbone interact. energy: 1.604 local terms energy: -138.992249 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -453.593045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.593045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.036645 (E_RNA) where: Base-Base interactions energy: -346.608 where: short stacking energy: -128.517 Base-Backbone interact. energy: 1.421 local terms energy: -109.850011 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -32.283 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: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -391.980179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.980179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.987865 (E_RNA) where: Base-Base interactions energy: -297.312 where: short stacking energy: -116.228 Base-Backbone interact. energy: -1.459 local terms energy: -101.216132 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 8.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -576.907857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.907857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.131872 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.000 local terms energy: -160.760683 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -572.217654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.217654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.339744 (E_RNA) where: Base-Base interactions energy: -410.187 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.575 local terms energy: -161.577508 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -51.259 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: 355 Temperature: 1.000000 Total energy: -564.934522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.934522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.161351 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.005 local terms energy: -160.001816 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -50.417 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: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -513.640594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.640594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.789062 (E_RNA) where: Base-Base interactions energy: -378.434 where: short stacking energy: -141.707 Base-Backbone interact. energy: -1.008 local terms energy: -135.347074 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -38.209 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: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -492.498405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.498405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.317231 (E_RNA) where: Base-Base interactions energy: -357.095 where: short stacking energy: -135.899 Base-Backbone interact. energy: 1.215 local terms energy: -140.437303 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -480.152576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.152576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.571039 (E_RNA) where: Base-Base interactions energy: -352.909 where: short stacking energy: -129.790 Base-Backbone interact. energy: -0.790 local terms energy: -127.872415 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -494.255887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.255887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.337896 (E_RNA) where: Base-Base interactions energy: -366.365 where: short stacking energy: -133.555 Base-Backbone interact. energy: 0.878 local terms energy: -129.851096 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -473.348617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.348617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.429848 (E_RNA) where: Base-Base interactions energy: -342.445 where: short stacking energy: -124.888 Base-Backbone interact. energy: -0.247 local terms energy: -131.738418 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -34.904 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: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -469.203621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.203621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.451077 (E_RNA) where: Base-Base interactions energy: -353.191 where: short stacking energy: -134.274 Base-Backbone interact. energy: -1.399 local terms energy: -115.861292 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -38.656 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: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -397.105913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.105913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.782689 (E_RNA) where: Base-Base interactions energy: -282.719 where: short stacking energy: -105.256 Base-Backbone interact. energy: -0.228 local terms energy: -116.835574 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -576.830029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.830029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.951888 (E_RNA) where: Base-Base interactions energy: -417.683 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.009 local terms energy: -159.260252 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -52.577 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: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -565.039542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.039542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.294067 (E_RNA) where: Base-Base interactions energy: -400.814 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.010 local terms energy: -166.967500 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -535.003792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.003792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.471682 (E_RNA) where: Base-Base interactions energy: -378.300 where: short stacking energy: -144.385 Base-Backbone interact. energy: 1.474 local terms energy: -158.645423 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -38.528 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: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -564.107613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.107613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.241188 (E_RNA) where: Base-Base interactions energy: -409.460 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.047 local terms energy: -154.734245 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -517.273377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.273377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.605172 (E_RNA) where: Base-Base interactions energy: -378.023 where: short stacking energy: -128.790 Base-Backbone interact. energy: 5.082 local terms energy: -145.283053 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 0.332 (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: 356 Temperature: 1.150000 Total energy: -491.158404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.158404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.158653 (E_RNA) where: Base-Base interactions energy: -363.511 where: short stacking energy: -139.189 Base-Backbone interact. energy: -0.453 local terms energy: -129.195374 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -39.739 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: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -498.293164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.293164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.777901 (E_RNA) where: Base-Base interactions energy: -369.445 where: short stacking energy: -136.583 Base-Backbone interact. energy: -0.305 local terms energy: -129.027198 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -476.128980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.128980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.264627 (E_RNA) where: Base-Base interactions energy: -345.983 where: short stacking energy: -127.881 Base-Backbone interact. energy: 3.930 local terms energy: -135.211987 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -34.565 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: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -486.035003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.035003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.121300 (E_RNA) where: Base-Base interactions energy: -352.707 where: short stacking energy: -131.916 Base-Backbone interact. energy: -0.361 local terms energy: -139.053294 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -400.458717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.458717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.313937 (E_RNA) where: Base-Base interactions energy: -303.406 where: short stacking energy: -114.495 Base-Backbone interact. energy: 3.998 local terms energy: -103.906164 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -575.398947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.398947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.471345 (E_RNA) where: Base-Base interactions energy: -413.000 where: short stacking energy: -162.325 Base-Backbone interact. energy: 0.452 local terms energy: -162.922503 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -569.201585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.201585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.439949 (E_RNA) where: Base-Base interactions energy: -409.024 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.001 local terms energy: -162.510495 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -523.941157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.941157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.393471 (E_RNA) where: Base-Base interactions energy: -375.465 where: short stacking energy: -141.877 Base-Backbone interact. energy: -0.780 local terms energy: -148.147985 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -39.748 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: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -542.234990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.234990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.836113 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -153.761 Base-Backbone interact. energy: 0.471 local terms energy: -150.778783 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -538.128259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.128259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.165184 (E_RNA) where: Base-Base interactions energy: -385.390 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.009 local terms energy: -152.766012 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -506.388457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.388457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.524149 (E_RNA) where: Base-Base interactions energy: -366.850 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.072 local terms energy: -140.602628 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -36.242 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -486.988623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.988623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.071808 (E_RNA) where: Base-Base interactions energy: -362.201 where: short stacking energy: -131.545 Base-Backbone interact. energy: -0.563 local terms energy: -125.308292 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -31.605 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: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -489.937980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.937980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.066612 (E_RNA) where: Base-Base interactions energy: -358.944 where: short stacking energy: -137.887 Base-Backbone interact. energy: 0.002 local terms energy: -135.124372 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -464.189298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.189298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.220632 (E_RNA) where: Base-Base interactions energy: -328.193 where: short stacking energy: -125.500 Base-Backbone interact. energy: 1.627 local terms energy: -139.655553 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -408.906382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.906382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.100868 (E_RNA) where: Base-Base interactions energy: -290.264 where: short stacking energy: -104.334 Base-Backbone interact. energy: -1.320 local terms energy: -120.516613 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -581.438808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.438808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.520219 (E_RNA) where: Base-Base interactions energy: -413.160 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.002 local terms energy: -168.358121 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -51.712 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: 358 Temperature: 0.950000 Total energy: -576.567494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.567494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.816690 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.157 local terms energy: -156.973408 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -537.506112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.506112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.200514 (E_RNA) where: Base-Base interactions energy: -397.674 where: short stacking energy: -146.812 Base-Backbone interact. energy: 3.640 local terms energy: -144.166590 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -534.420673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.420673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.877485 (E_RNA) where: Base-Base interactions energy: -392.878 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.974 local terms energy: -141.025477 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -541.218187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.218187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.342081 (E_RNA) where: Base-Base interactions energy: -400.548 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.003 local terms energy: -140.791353 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -45.482 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: 358 Temperature: 1.150000 Total energy: -516.489495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.489495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.092221 (E_RNA) where: Base-Base interactions energy: -378.203 where: short stacking energy: -145.237 Base-Backbone interact. energy: -0.140 local terms energy: -138.748775 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -41.139 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: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -488.521854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.521854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.323634 (E_RNA) where: Base-Base interactions energy: -366.079 where: short stacking energy: -135.884 Base-Backbone interact. energy: -0.289 local terms energy: -122.954759 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -488.492226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.492226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.250551 (E_RNA) where: Base-Base interactions energy: -368.016 where: short stacking energy: -133.466 Base-Backbone interact. energy: 2.309 local terms energy: -124.022433 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -448.809310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.809310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.780840 (E_RNA) where: Base-Base interactions energy: -317.004 where: short stacking energy: -123.200 Base-Backbone interact. energy: 1.028 local terms energy: -134.805026 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. 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: -441.479454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.479454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.216905 (E_RNA) where: Base-Base interactions energy: -323.576 where: short stacking energy: -114.469 Base-Backbone interact. energy: -0.585 local terms energy: -122.056190 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -581.924137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.924137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.186422 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.003 local terms energy: -167.269307 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -50.158 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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -560.620708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.620708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.958866 (E_RNA) where: Base-Base interactions energy: -402.040 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.091 local terms energy: -158.828016 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.740 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: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -518.301715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.301715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.777314 (E_RNA) where: Base-Base interactions energy: -376.047 where: short stacking energy: -141.674 Base-Backbone interact. energy: -0.565 local terms energy: -142.164655 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -33.734 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: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -542.285337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.285337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.451620 (E_RNA) where: Base-Base interactions energy: -396.772 where: short stacking energy: -155.518 Base-Backbone interact. energy: 0.877 local terms energy: -146.557453 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -507.893839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.893839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.690483 (E_RNA) where: Base-Base interactions energy: -366.850 where: short stacking energy: -135.639 Base-Backbone interact. energy: -1.055 local terms energy: -141.784925 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -36.436 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: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -492.482485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.482485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.660525 (E_RNA) where: Base-Base interactions energy: -365.682 where: short stacking energy: -132.139 Base-Backbone interact. energy: -0.768 local terms energy: -129.211040 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -481.164994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.164994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.853553 (E_RNA) where: Base-Base interactions energy: -364.465 where: short stacking energy: -137.825 Base-Backbone interact. energy: -0.701 local terms energy: -117.560669 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -486.276970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.276970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.244642 (E_RNA) where: Base-Base interactions energy: -365.546 where: short stacking energy: -134.251 Base-Backbone interact. energy: 0.177 local terms energy: -122.094992 where: bonds (distance) C4'-P energy: -7.351 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -426.003791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.003791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.086041 (E_RNA) where: Base-Base interactions energy: -313.417 where: short stacking energy: -121.962 Base-Backbone interact. energy: -0.422 local terms energy: -117.246628 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -444.744048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.744048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.259291 (E_RNA) where: Base-Base interactions energy: -319.687 where: short stacking energy: -122.546 Base-Backbone interact. energy: 0.087 local terms energy: -130.659551 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -587.662253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.662253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.713729 (E_RNA) where: Base-Base interactions energy: -421.742 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.002 local terms energy: -165.970236 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -572.407328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.407328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.605261 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.260 local terms energy: -160.013978 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -558.757482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.757482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.029083 (E_RNA) where: Base-Base interactions energy: -397.338 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.051 local terms energy: -161.859723 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -524.248512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.248512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.397225 (E_RNA) where: Base-Base interactions energy: -381.789 where: short stacking energy: -142.261 Base-Backbone interact. energy: -0.498 local terms energy: -143.459471 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -507.598447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.598447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.732226 (E_RNA) where: Base-Base interactions energy: -366.793 where: short stacking energy: -131.000 Base-Backbone interact. energy: -0.192 local terms energy: -141.747290 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -502.333196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.333196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.803708 (E_RNA) where: Base-Base interactions energy: -376.810 where: short stacking energy: -136.479 Base-Backbone interact. energy: -1.562 local terms energy: -124.975388 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -492.464563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.464563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.901090 (E_RNA) where: Base-Base interactions energy: -356.933 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.302 local terms energy: -136.666133 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -33.602 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: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -488.153218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.153218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.081785 (E_RNA) where: Base-Base interactions energy: -364.821 where: short stacking energy: -121.843 Base-Backbone interact. energy: -0.567 local terms energy: -124.694303 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -433.969432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.969432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.016535 (E_RNA) where: Base-Base interactions energy: -322.188 where: short stacking energy: -122.205 Base-Backbone interact. energy: 1.655 local terms energy: -117.483465 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -423.407373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.407373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.164101 (E_RNA) where: Base-Base interactions energy: -309.802 where: short stacking energy: -102.018 Base-Backbone interact. energy: -1.346 local terms energy: -115.015787 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -575.427827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.427827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.462477 (E_RNA) where: Base-Base interactions energy: -406.300 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.001 local terms energy: -169.161462 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -50.891 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: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -573.366031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.366031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.604357 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.052 local terms energy: -161.245881 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -569.215553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.215553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.326898 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.001 local terms energy: -164.344921 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -500.530533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.530533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.098346 (E_RNA) where: Base-Base interactions energy: -368.678 where: short stacking energy: -139.688 Base-Backbone interact. energy: 0.674 local terms energy: -134.094688 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -517.863218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.863218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.537825 (E_RNA) where: Base-Base interactions energy: -370.863 where: short stacking energy: -138.354 Base-Backbone interact. energy: 0.478 local terms energy: -148.152608 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -511.931873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.931873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.540443 (E_RNA) where: Base-Base interactions energy: -369.450 where: short stacking energy: -134.426 Base-Backbone interact. energy: 2.446 local terms energy: -145.738537 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -483.720153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.720153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.521921 (E_RNA) where: Base-Base interactions energy: -357.213 where: short stacking energy: -132.553 Base-Backbone interact. energy: -0.653 local terms energy: -126.655924 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -431.782312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.782312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.312250 (E_RNA) where: Base-Base interactions energy: -303.634 where: short stacking energy: -105.263 Base-Backbone interact. energy: -0.311 local terms energy: -130.367679 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -28.902 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: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -461.479268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.479268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.746526 (E_RNA) where: Base-Base interactions energy: -342.538 where: short stacking energy: -123.424 Base-Backbone interact. energy: -0.249 local terms energy: -121.959886 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -432.228263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.228263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.296817 (E_RNA) where: Base-Base interactions energy: -316.524 where: short stacking energy: -116.813 Base-Backbone interact. energy: -1.111 local terms energy: -121.661363 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -576.583379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.583379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.713326 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -164.967 Base-Backbone interact. energy: 0.254 local terms energy: -160.460669 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -568.624128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.624128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.007957 (E_RNA) where: Base-Base interactions energy: -411.867 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.973 local terms energy: -156.168224 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -48.505 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: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -523.012604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.012604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.195666 (E_RNA) where: Base-Base interactions energy: -384.244 where: short stacking energy: -140.131 Base-Backbone interact. energy: -1.177 local terms energy: -138.774307 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 1.183 (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: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -548.105200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.105200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.256558 (E_RNA) where: Base-Base interactions energy: -408.075 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.004 local terms energy: -140.412463 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -510.396124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.396124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.758562 (E_RNA) where: Base-Base interactions energy: -382.993 where: short stacking energy: -140.184 Base-Backbone interact. energy: 5.873 local terms energy: -134.079777 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -511.185623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.185623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.197547 (E_RNA) where: Base-Base interactions energy: -367.613 where: short stacking energy: -137.423 Base-Backbone interact. energy: -1.630 local terms energy: -142.954750 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -462.709489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.709489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.231139 (E_RNA) where: Base-Base interactions energy: -342.825 where: short stacking energy: -127.498 Base-Backbone interact. energy: 0.830 local terms energy: -122.235845 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -472.297294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.297294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.296272 (E_RNA) where: Base-Base interactions energy: -346.752 where: short stacking energy: -130.067 Base-Backbone interact. energy: 0.318 local terms energy: -130.939784 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -436.422699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.422699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.414591 (E_RNA) where: Base-Base interactions energy: -330.114 where: short stacking energy: -117.955 Base-Backbone interact. energy: -0.490 local terms energy: -109.811381 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -29.423 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: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -467.633719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.633719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.485299 (E_RNA) where: Base-Base interactions energy: -353.003 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.797 local terms energy: -114.685353 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -32.904 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: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -575.605157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.605157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.996719 (E_RNA) where: Base-Base interactions energy: -418.374 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.051 local terms energy: -160.855778 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -573.110075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.110075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.228692 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.008 local terms energy: -159.742851 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -48.956 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: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -532.121090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.121090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.901531 (E_RNA) where: Base-Base interactions energy: -382.389 where: short stacking energy: -150.473 Base-Backbone interact. energy: -1.223 local terms energy: -149.289413 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -552.186407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.186407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.408980 (E_RNA) where: Base-Base interactions energy: -398.590 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.475 local terms energy: -154.940056 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -519.531880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.531880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.900543 (E_RNA) where: Base-Base interactions energy: -378.433 where: short stacking energy: -138.748 Base-Backbone interact. energy: 1.379 local terms energy: -143.847406 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -41.238 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: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -479.159913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.159913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.340573 (E_RNA) where: Base-Base interactions energy: -340.343 where: short stacking energy: -121.308 Base-Backbone interact. energy: 1.817 local terms energy: -141.814384 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -38.554 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: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -499.882125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.882125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.363687 (E_RNA) where: Base-Base interactions energy: -369.946 where: short stacking energy: -138.945 Base-Backbone interact. energy: -0.964 local terms energy: -129.454115 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -36.335 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: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -461.654568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.654568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.196991 (E_RNA) where: Base-Base interactions energy: -340.494 where: short stacking energy: -126.713 Base-Backbone interact. energy: -0.152 local terms energy: -126.299833 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.748 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -446.364742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.364742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.517069 (E_RNA) where: Base-Base interactions energy: -325.242 where: short stacking energy: -113.424 Base-Backbone interact. energy: 0.496 local terms energy: -122.990078 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -451.280563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.280563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.473225 (E_RNA) where: Base-Base interactions energy: -348.206 where: short stacking energy: -135.426 Base-Backbone interact. energy: -0.565 local terms energy: -104.702127 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 2.193 (S_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: 364 Temperature: 0.900000 Total energy: -571.710225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.710225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.026080 (E_RNA) where: Base-Base interactions energy: -414.190 where: short stacking energy: -162.472 Base-Backbone interact. energy: 0.285 local terms energy: -158.306321 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -578.261253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.261253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.456758 (E_RNA) where: Base-Base interactions energy: -411.720 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.001 local terms energy: -166.735677 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -559.248471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.248471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.434371 (E_RNA) where: Base-Base interactions energy: -403.117 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.446 local terms energy: -155.872148 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.220 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: 364 Temperature: 1.050000 Total energy: -513.245766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.245766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.115403 (E_RNA) where: Base-Base interactions energy: -371.995 where: short stacking energy: -136.406 Base-Backbone interact. energy: 2.291 local terms energy: -145.411340 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -38.695 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: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -492.813305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.813305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.655396 (E_RNA) where: Base-Base interactions energy: -354.373 where: short stacking energy: -134.209 Base-Backbone interact. energy: -0.007 local terms energy: -140.275321 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -505.844358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.844358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.495667 (E_RNA) where: Base-Base interactions energy: -370.363 where: short stacking energy: -142.827 Base-Backbone interact. energy: -1.528 local terms energy: -135.604536 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 1.651 (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: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -507.031347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.031347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.377016 (E_RNA) where: Base-Base interactions energy: -365.718 where: short stacking energy: -139.133 Base-Backbone interact. energy: -0.467 local terms energy: -142.734857 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -487.220848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.220848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.773275 (E_RNA) where: Base-Base interactions energy: -357.659 where: short stacking energy: -132.322 Base-Backbone interact. energy: 0.555 local terms energy: -131.668944 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -34.325 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: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -443.280399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.280399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.658035 (E_RNA) where: Base-Base interactions energy: -307.346 where: short stacking energy: -116.034 Base-Backbone interact. energy: -1.300 local terms energy: -137.012581 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -440.046913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.046913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.165405 (E_RNA) where: Base-Base interactions energy: -319.946 where: short stacking energy: -121.628 Base-Backbone interact. energy: -0.298 local terms energy: -122.920573 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -574.431875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.431875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.916932 (E_RNA) where: Base-Base interactions energy: -410.541 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.026 local terms energy: -164.350577 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -571.293972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.293972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.452252 (E_RNA) where: Base-Base interactions energy: -408.611 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.018 local terms energy: -162.823118 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -51.233 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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -559.137185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.137185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.314196 (E_RNA) where: Base-Base interactions energy: -400.137 where: short stacking energy: -158.976 Base-Backbone interact. energy: 0.266 local terms energy: -159.443860 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -47.902 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: 365 Temperature: 1.050000 Total energy: -517.234555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.234555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.646377 (E_RNA) where: Base-Base interactions energy: -388.959 where: short stacking energy: -140.121 Base-Backbone interact. energy: -1.758 local terms energy: -126.929295 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -35.307 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: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -486.609154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.609154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.255975 (E_RNA) where: Base-Base interactions energy: -358.201 where: short stacking energy: -139.826 Base-Backbone interact. energy: -0.479 local terms energy: -130.576119 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -507.052430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.052430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.881641 (E_RNA) where: Base-Base interactions energy: -369.314 where: short stacking energy: -138.602 Base-Backbone interact. energy: -1.600 local terms energy: -136.968209 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -37.825 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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -506.384865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.384865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.915548 (E_RNA) where: Base-Base interactions energy: -372.605 where: short stacking energy: -135.703 Base-Backbone interact. energy: 0.368 local terms energy: -134.699546 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -472.363490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.363490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.992983 (E_RNA) where: Base-Base interactions energy: -349.332 where: short stacking energy: -132.756 Base-Backbone interact. energy: 1.406 local terms energy: -128.187801 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -441.333283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.333283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.392144 (E_RNA) where: Base-Base interactions energy: -325.672 where: short stacking energy: -119.780 Base-Backbone interact. energy: -0.512 local terms energy: -119.475921 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -452.836997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.836997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.840436 (E_RNA) where: Base-Base interactions energy: -345.057 where: short stacking energy: -126.977 Base-Backbone interact. energy: -0.655 local terms energy: -108.128966 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -11.289 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -31.998 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: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -580.938759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.938759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.952842 (E_RNA) where: Base-Base interactions energy: -416.107 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.001 local terms energy: -164.845213 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -570.267873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.267873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.662287 (E_RNA) where: Base-Base interactions energy: -411.965 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.023 local terms energy: -158.932597 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.394 (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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -561.786376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.786376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.337914 (E_RNA) where: Base-Base interactions energy: -405.015 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.020 local terms energy: -157.302919 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -49.417 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: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -516.482624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.482624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.142142 (E_RNA) where: Base-Base interactions energy: -369.932 where: short stacking energy: -137.442 Base-Backbone interact. energy: -0.051 local terms energy: -147.167102 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -520.977921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.977921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.290593 (E_RNA) where: Base-Base interactions energy: -383.672 where: short stacking energy: -150.870 Base-Backbone interact. energy: 1.052 local terms energy: -138.671027 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -37.224 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -493.264591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.264591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.053487 (E_RNA) where: Base-Base interactions energy: -363.205 where: short stacking energy: -141.068 Base-Backbone interact. energy: 1.497 local terms energy: -133.346333 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -475.586127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.586127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.060949 (E_RNA) where: Base-Base interactions energy: -353.679 where: short stacking energy: -131.821 Base-Backbone interact. energy: 1.278 local terms energy: -125.659442 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -36.070 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: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -468.873474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.873474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.494305 (E_RNA) where: Base-Base interactions energy: -343.717 where: short stacking energy: -128.195 Base-Backbone interact. energy: -0.732 local terms energy: -128.046040 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -446.736341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.736341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.615525 (E_RNA) where: Base-Base interactions energy: -321.284 where: short stacking energy: -121.937 Base-Backbone interact. energy: -1.259 local terms energy: -126.073220 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -438.003570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.003570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.842971 (E_RNA) where: Base-Base interactions energy: -329.562 where: short stacking energy: -125.103 Base-Backbone interact. energy: -0.648 local terms energy: -115.632812 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 7.839 (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: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -584.462469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.462469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.686122 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -171.942 Base-Backbone interact. energy: 1.292 local terms energy: -161.582630 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -48.221 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: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -571.214938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.214938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.838445 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -166.214 Base-Backbone interact. energy: 0.260 local terms energy: -162.021008 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -554.557608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.557608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.877525 (E_RNA) where: Base-Base interactions energy: -400.096 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.013 local terms energy: -154.769188 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -45.623 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: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -540.825497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.825497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.690076 (E_RNA) where: Base-Base interactions energy: -388.095 where: short stacking energy: -146.721 Base-Backbone interact. energy: -1.120 local terms energy: -152.475221 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -42.005 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: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -509.462478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.462478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.700860 (E_RNA) where: Base-Base interactions energy: -377.186 where: short stacking energy: -147.027 Base-Backbone interact. energy: -1.001 local terms energy: -131.513245 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -510.310935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.310935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.858627 (E_RNA) where: Base-Base interactions energy: -368.868 where: short stacking energy: -137.395 Base-Backbone interact. energy: -0.374 local terms energy: -142.245540 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -475.439122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.439122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.118475 (E_RNA) where: Base-Base interactions energy: -348.376 where: short stacking energy: -133.206 Base-Backbone interact. energy: 0.152 local terms energy: -127.894978 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -36.648 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: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -464.616488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.616488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.453272 (E_RNA) where: Base-Base interactions energy: -336.424 where: short stacking energy: -126.598 Base-Backbone interact. energy: -0.506 local terms energy: -130.523546 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 2.837 (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: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -456.340447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.340447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.255311 (E_RNA) where: Base-Base interactions energy: -326.354 where: short stacking energy: -120.558 Base-Backbone interact. energy: -0.532 local terms energy: -132.431585 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -458.238016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.238016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.726760 (E_RNA) where: Base-Base interactions energy: -338.058 where: short stacking energy: -130.194 Base-Backbone interact. energy: -0.186 local terms energy: -122.482682 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -579.715257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.715257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.818465 (E_RNA) where: Base-Base interactions energy: -419.041 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.042 local terms energy: -161.027979 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -567.325039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.325039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.815092 (E_RNA) where: Base-Base interactions energy: -403.009 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.043 local terms energy: -164.762509 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -565.796476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.796476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.957400 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.520 local terms energy: -157.840459 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -536.859285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.859285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.248065 (E_RNA) where: Base-Base interactions energy: -396.760 where: short stacking energy: -154.114 Base-Backbone interact. energy: 0.267 local terms energy: -140.754433 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -529.594572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.594572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.237974 (E_RNA) where: Base-Base interactions energy: -386.430 where: short stacking energy: -147.516 Base-Backbone interact. energy: 0.695 local terms energy: -146.613148 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -490.764787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.764787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.611943 (E_RNA) where: Base-Base interactions energy: -358.641 where: short stacking energy: -138.770 Base-Backbone interact. energy: 0.074 local terms energy: -133.737827 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -471.807769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.807769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.257565 (E_RNA) where: Base-Base interactions energy: -340.864 where: short stacking energy: -128.032 Base-Backbone interact. energy: -0.058 local terms energy: -133.335348 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -34.746 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: 368 Temperature: 1.250000 Total energy: -475.785196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.785196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.483385 (E_RNA) where: Base-Base interactions energy: -360.154 where: short stacking energy: -130.995 Base-Backbone interact. energy: 1.058 local terms energy: -117.388240 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -471.609413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.609413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.590933 (E_RNA) where: Base-Base interactions energy: -343.222 where: short stacking energy: -125.247 Base-Backbone interact. energy: -1.276 local terms energy: -131.251416 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -454.376160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.376160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.987109 (E_RNA) where: Base-Base interactions energy: -332.638 where: short stacking energy: -111.405 Base-Backbone interact. energy: 0.370 local terms energy: -122.719530 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -576.340212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.340212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.776505 (E_RNA) where: Base-Base interactions energy: -417.029 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.005 local terms energy: -159.742670 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -49.029 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: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -568.870489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.512243 (E_RNA) where: Base-Base interactions energy: -408.243 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.042 local terms energy: -161.226536 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -557.954537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.954537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.263614 (E_RNA) where: Base-Base interactions energy: -405.787 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.136 local terms energy: -152.728368 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -531.062274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.062274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.808697 (E_RNA) where: Base-Base interactions energy: -389.225 where: short stacking energy: -150.563 Base-Backbone interact. energy: -0.259 local terms energy: -142.324549 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -38.486 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: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -497.890831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.890831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.509221 (E_RNA) where: Base-Base interactions energy: -355.486 where: short stacking energy: -134.113 Base-Backbone interact. energy: 0.153 local terms energy: -146.175854 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -490.315875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.315875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.400415 (E_RNA) where: Base-Base interactions energy: -362.156 where: short stacking energy: -133.301 Base-Backbone interact. energy: -0.615 local terms energy: -128.628816 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -466.916084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.916084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.458681 (E_RNA) where: Base-Base interactions energy: -342.228 where: short stacking energy: -127.418 Base-Backbone interact. energy: 0.724 local terms energy: -126.955404 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -466.545109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.545109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.654201 (E_RNA) where: Base-Base interactions energy: -342.240 where: short stacking energy: -121.234 Base-Backbone interact. energy: -0.377 local terms energy: -127.380455 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -478.451423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.451423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.355428 (E_RNA) where: Base-Base interactions energy: -357.306 where: short stacking energy: -127.485 Base-Backbone interact. energy: 0.444 local terms energy: -122.494120 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -469.345277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.345277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.065855 (E_RNA) where: Base-Base interactions energy: -346.780 where: short stacking energy: -124.462 Base-Backbone interact. energy: -0.134 local terms energy: -124.151058 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -35.998 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: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -571.190348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.190348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.564692 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.575 local terms energy: -163.232297 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -570.653809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.653809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.879593 (E_RNA) where: Base-Base interactions energy: -414.230 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.002 local terms energy: -156.647732 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -541.004116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.004116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.403356 (E_RNA) where: Base-Base interactions energy: -389.194 where: short stacking energy: -148.396 Base-Backbone interact. energy: -1.720 local terms energy: -152.208773 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -545.870126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.870126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.593551 (E_RNA) where: Base-Base interactions energy: -386.523 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.708 local terms energy: -160.296397 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -509.535090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.535090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.005751 (E_RNA) where: Base-Base interactions energy: -379.748 where: short stacking energy: -145.755 Base-Backbone interact. energy: 2.698 local terms energy: -132.958284 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -498.705917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.705917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.650804 (E_RNA) where: Base-Base interactions energy: -373.612 where: short stacking energy: -145.243 Base-Backbone interact. energy: 0.822 local terms energy: -126.860775 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -40.437 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: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -469.686295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.686295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.505296 (E_RNA) where: Base-Base interactions energy: -352.745 where: short stacking energy: -129.819 Base-Backbone interact. energy: 0.496 local terms energy: -120.255834 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -447.826956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.826956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.141038 (E_RNA) where: Base-Base interactions energy: -340.840 where: short stacking energy: -133.858 Base-Backbone interact. energy: 3.708 local terms energy: -113.009877 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -34.097 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: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -457.448248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.448248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.958109 (E_RNA) where: Base-Base interactions energy: -344.352 where: short stacking energy: -131.339 Base-Backbone interact. energy: -1.578 local terms energy: -114.028895 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -29.486 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: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -445.463833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.463833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.323338 (E_RNA) where: Base-Base interactions energy: -334.983 where: short stacking energy: -119.619 Base-Backbone interact. energy: 0.896 local terms energy: -113.236005 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -579.751177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.751177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.873908 (E_RNA) where: Base-Base interactions energy: -407.714 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.524 local terms energy: -171.635887 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.953 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -570.611331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.611331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.743537 (E_RNA) where: Base-Base interactions energy: -420.178 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.002 local terms energy: -150.563327 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -549.215230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.215230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.348839 (E_RNA) where: Base-Base interactions energy: -396.257 where: short stacking energy: -153.417 Base-Backbone interact. energy: -1.227 local terms energy: -155.231517 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -548.749666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.749666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.886089 (E_RNA) where: Base-Base interactions energy: -390.869 where: short stacking energy: -147.594 Base-Backbone interact. energy: -0.006 local terms energy: -158.010988 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -521.042825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.042825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.931499 (E_RNA) where: Base-Base interactions energy: -375.624 where: short stacking energy: -141.154 Base-Backbone interact. energy: -0.008 local terms energy: -146.299498 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -471.279929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.279929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.770001 (E_RNA) where: Base-Base interactions energy: -345.128 where: short stacking energy: -134.510 Base-Backbone interact. energy: -0.701 local terms energy: -126.940253 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -490.165507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.165507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.371649 (E_RNA) where: Base-Base interactions energy: -361.335 where: short stacking energy: -138.253 Base-Backbone interact. energy: 5.375 local terms energy: -135.411595 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -469.593164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.593164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.338699 (E_RNA) where: Base-Base interactions energy: -353.070 where: short stacking energy: -128.876 Base-Backbone interact. energy: 2.308 local terms energy: -119.576778 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -33.923 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: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -478.474288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.474288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.443862 (E_RNA) where: Base-Base interactions energy: -359.860 where: short stacking energy: -136.763 Base-Backbone interact. energy: -0.591 local terms energy: -119.992910 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -33.690 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: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -450.395746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.395746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.353003 (E_RNA) where: Base-Base interactions energy: -339.307 where: short stacking energy: -125.367 Base-Backbone interact. energy: -0.272 local terms energy: -114.774153 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -10.422 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 3.957 (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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -577.931343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.931343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.039882 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.002 local terms energy: -155.898106 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -51.027 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: 372 Temperature: 0.950000 Total energy: -568.439608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.439608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.640513 (E_RNA) where: Base-Base interactions energy: -415.275 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.037 local terms energy: -153.328878 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.796 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -553.520763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.520763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.877362 (E_RNA) where: Base-Base interactions energy: -407.245 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.069 local terms energy: -146.563316 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -48.119 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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -536.586882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.586882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.993064 (E_RNA) where: Base-Base interactions energy: -388.456 where: short stacking energy: -148.843 Base-Backbone interact. energy: 0.809 local terms energy: -149.871416 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -491.151602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.151602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.652610 (E_RNA) where: Base-Base interactions energy: -365.872 where: short stacking energy: -134.856 Base-Backbone interact. energy: 3.632 local terms energy: -131.412380 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -500.693854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.693854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.019661 (E_RNA) where: Base-Base interactions energy: -378.654 where: short stacking energy: -132.713 Base-Backbone interact. energy: -0.748 local terms energy: -121.617683 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -470.712203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.712203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.980457 (E_RNA) where: Base-Base interactions energy: -341.815 where: short stacking energy: -125.511 Base-Backbone interact. energy: 1.041 local terms energy: -131.206762 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -477.405812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.405812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.212577 (E_RNA) where: Base-Base interactions energy: -349.540 where: short stacking energy: -131.890 Base-Backbone interact. energy: 0.070 local terms energy: -133.742949 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 5.807 (S_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: 372 Temperature: 1.300000 Total energy: -471.950076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.950076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.946434 (E_RNA) where: Base-Base interactions energy: -348.805 where: short stacking energy: -131.850 Base-Backbone interact. energy: -0.816 local terms energy: -123.325016 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -36.919 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: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -430.801319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.801319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.835495 (E_RNA) where: Base-Base interactions energy: -326.920 where: short stacking energy: -123.748 Base-Backbone interact. energy: 1.910 local terms energy: -108.825566 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -579.897158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.897158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.930160 (E_RNA) where: Base-Base interactions energy: -418.472 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.319 local terms energy: -161.139331 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -576.029782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.029782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.070831 (E_RNA) where: Base-Base interactions energy: -409.473 where: short stacking energy: -159.881 Base-Backbone interact. energy: 0.160 local terms energy: -167.750969 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -563.977104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.977104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.397476 (E_RNA) where: Base-Base interactions energy: -403.713 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.319 local terms energy: -160.364986 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -48.779 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: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -504.404674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.404674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.427009 (E_RNA) where: Base-Base interactions energy: -373.303 where: short stacking energy: -146.353 Base-Backbone interact. energy: 1.558 local terms energy: -133.681335 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -34.528 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: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -524.105669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.105669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.622661 (E_RNA) where: Base-Base interactions energy: -387.267 where: short stacking energy: -146.546 Base-Backbone interact. energy: -0.589 local terms energy: -136.766317 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -512.198245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.198245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.765976 (E_RNA) where: Base-Base interactions energy: -383.343 where: short stacking energy: -142.008 Base-Backbone interact. energy: -0.758 local terms energy: -128.664652 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -457.245561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.245561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.216837 (E_RNA) where: Base-Base interactions energy: -342.074 where: short stacking energy: -126.607 Base-Backbone interact. energy: 1.435 local terms energy: -117.577797 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -33.116 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: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -470.734694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.734694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.375310 (E_RNA) where: Base-Base interactions energy: -350.798 where: short stacking energy: -135.788 Base-Backbone interact. energy: 3.404 local terms energy: -126.981770 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -453.694456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.694456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.900735 (E_RNA) where: Base-Base interactions energy: -331.438 where: short stacking energy: -122.611 Base-Backbone interact. energy: -0.288 local terms energy: -123.174387 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -420.766519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.766519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.338468 (E_RNA) where: Base-Base interactions energy: -313.987 where: short stacking energy: -112.701 Base-Backbone interact. energy: -0.276 local terms energy: -114.075504 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -579.759894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.759894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.932620 (E_RNA) where: Base-Base interactions energy: -412.866 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.018 local terms energy: -167.049077 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -51.168 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: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -577.201509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.201509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.342135 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -169.644 Base-Backbone interact. energy: -0.001 local terms energy: -156.693352 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -51.386 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: 374 Temperature: 1.000000 Total energy: -560.204379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.204379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.541282 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.017 local terms energy: -159.227593 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -514.642844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.642844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.232310 (E_RNA) where: Base-Base interactions energy: -382.439 where: short stacking energy: -142.171 Base-Backbone interact. energy: 1.417 local terms energy: -134.210487 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -522.587657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.587657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.014268 (E_RNA) where: Base-Base interactions energy: -379.253 where: short stacking energy: -143.372 Base-Backbone interact. energy: -1.130 local terms energy: -142.744265 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -506.937222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.937222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.373290 (E_RNA) where: Base-Base interactions energy: -368.360 where: short stacking energy: -140.800 Base-Backbone interact. energy: -0.674 local terms energy: -138.339484 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -35.109 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: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -484.458385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.458385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.527095 (E_RNA) where: Base-Base interactions energy: -357.497 where: short stacking energy: -130.430 Base-Backbone interact. energy: -0.851 local terms energy: -127.178613 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 1.069 (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: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -467.997380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.997380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.839793 (E_RNA) where: Base-Base interactions energy: -343.748 where: short stacking energy: -135.508 Base-Backbone interact. energy: -0.140 local terms energy: -124.951713 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -428.941216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.941216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.905752 (E_RNA) where: Base-Base interactions energy: -309.262 where: short stacking energy: -109.959 Base-Backbone interact. energy: -0.533 local terms energy: -123.110282 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -31.098 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: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -459.754017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.179727 (E_RNA) where: Base-Base interactions energy: -333.289 where: short stacking energy: -116.078 Base-Backbone interact. energy: 3.161 local terms energy: -130.051762 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -29.432 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: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -584.138441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.138441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.232105 (E_RNA) where: Base-Base interactions energy: -420.224 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.053 local terms energy: -163.954424 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.370 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -579.396997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.396997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.418622 (E_RNA) where: Base-Base interactions energy: -417.112 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.127 local terms energy: -162.179811 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -557.996123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.996123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.140421 (E_RNA) where: Base-Base interactions energy: -398.499 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.006 local terms energy: -159.636146 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -47.933 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: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -513.702796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.702796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.118948 (E_RNA) where: Base-Base interactions energy: -375.433 where: short stacking energy: -139.395 Base-Backbone interact. energy: 0.509 local terms energy: -139.195106 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -36.477 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: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -519.871807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.871807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.836489 (E_RNA) where: Base-Base interactions energy: -380.362 where: short stacking energy: -142.099 Base-Backbone interact. energy: 0.819 local terms energy: -142.409524 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -510.134880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.134880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.570697 (E_RNA) where: Base-Base interactions energy: -374.328 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.001 local terms energy: -136.242071 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -36.245 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: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -461.548701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.548701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.759443 (E_RNA) where: Base-Base interactions energy: -330.224 where: short stacking energy: -127.040 Base-Backbone interact. energy: -1.090 local terms energy: -135.445109 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -454.157669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.157669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.895792 (E_RNA) where: Base-Base interactions energy: -330.779 where: short stacking energy: -115.240 Base-Backbone interact. energy: 2.204 local terms energy: -126.320712 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -469.771620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.771620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.033835 (E_RNA) where: Base-Base interactions energy: -343.917 where: short stacking energy: -130.729 Base-Backbone interact. energy: 1.843 local terms energy: -130.959242 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -450.183663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.183663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.922534 (E_RNA) where: Base-Base interactions energy: -326.365 where: short stacking energy: -123.277 Base-Backbone interact. energy: 0.846 local terms energy: -127.403035 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -586.848349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.848349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.018270 (E_RNA) where: Base-Base interactions energy: -413.270 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.159 local terms energy: -173.589270 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -580.955064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.955064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.030095 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.001 local terms energy: -164.516375 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -561.975652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.975652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.123957 (E_RNA) where: Base-Base interactions energy: -417.035 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.006 local terms energy: -145.082854 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -522.266000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.266000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.834256 (E_RNA) where: Base-Base interactions energy: -382.763 where: short stacking energy: -147.289 Base-Backbone interact. energy: 0.460 local terms energy: -140.531434 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -517.710349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.710349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.050054 (E_RNA) where: Base-Base interactions energy: -389.899 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.343 local terms energy: -127.808706 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -523.171515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.171515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.044385 (E_RNA) where: Base-Base interactions energy: -381.806 where: short stacking energy: -144.455 Base-Backbone interact. energy: -0.188 local terms energy: -142.928194 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -467.630513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.630513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.798626 (E_RNA) where: Base-Base interactions energy: -344.605 where: short stacking energy: -125.661 Base-Backbone interact. energy: -1.563 local terms energy: -122.630598 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -36.302 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: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -460.254928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.254928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.455420 (E_RNA) where: Base-Base interactions energy: -350.593 where: short stacking energy: -133.562 Base-Backbone interact. energy: 0.254 local terms energy: -113.323452 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -467.485487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.485487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.526813 (E_RNA) where: Base-Base interactions energy: -349.215 where: short stacking energy: -128.384 Base-Backbone interact. energy: 0.866 local terms energy: -120.177380 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -449.287713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.287713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.743733 (E_RNA) where: Base-Base interactions energy: -329.841 where: short stacking energy: -116.592 Base-Backbone interact. energy: -0.709 local terms energy: -120.194136 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -571.638989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.638989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.978054 (E_RNA) where: Base-Base interactions energy: -400.049 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.012 local terms energy: -171.916951 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -568.813757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.813757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.998872 (E_RNA) where: Base-Base interactions energy: -412.797 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.045 local terms energy: -156.156961 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -564.688418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.688418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.720719 (E_RNA) where: Base-Base interactions energy: -401.881 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.004 local terms energy: -162.835449 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -527.728696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.728696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.353992 (E_RNA) where: Base-Base interactions energy: -393.103 where: short stacking energy: -149.740 Base-Backbone interact. energy: 0.501 local terms energy: -135.752552 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -522.015944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.015944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.439556 (E_RNA) where: Base-Base interactions energy: -384.230 where: short stacking energy: -149.011 Base-Backbone interact. energy: 0.334 local terms energy: -139.543962 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -41.294 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: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -508.176096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.176096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.789019 (E_RNA) where: Base-Base interactions energy: -373.472 where: short stacking energy: -146.253 Base-Backbone interact. energy: -0.433 local terms energy: -134.884558 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -475.479727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.479727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.655563 (E_RNA) where: Base-Base interactions energy: -348.588 where: short stacking energy: -133.253 Base-Backbone interact. energy: -0.306 local terms energy: -129.777845 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -473.235219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.235219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.022862 (E_RNA) where: Base-Base interactions energy: -350.063 where: short stacking energy: -133.584 Base-Backbone interact. energy: -0.170 local terms energy: -123.789555 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -34.291 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: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -447.050576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.050576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.486732 (E_RNA) where: Base-Base interactions energy: -336.895 where: short stacking energy: -125.821 Base-Backbone interact. energy: -0.200 local terms energy: -113.527760 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -443.420223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.420223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.324013 (E_RNA) where: Base-Base interactions energy: -325.334 where: short stacking energy: -118.275 Base-Backbone interact. energy: -2.028 local terms energy: -119.962350 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -579.234450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.234450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.337764 (E_RNA) where: Base-Base interactions energy: -411.458 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.351 local terms energy: -167.528491 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -52.139 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: 378 Temperature: 0.950000 Total energy: -571.409216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.409216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.543778 (E_RNA) where: Base-Base interactions energy: -407.259 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.655 local terms energy: -163.629435 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -566.062996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.062996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.576875 (E_RNA) where: Base-Base interactions energy: -406.893 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.258 local terms energy: -159.425847 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -46.652 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: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -527.285580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.285580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.076825 (E_RNA) where: Base-Base interactions energy: -384.701 where: short stacking energy: -151.349 Base-Backbone interact. energy: 3.062 local terms energy: -146.437893 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -515.601494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.601494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.045939 (E_RNA) where: Base-Base interactions energy: -382.877 where: short stacking energy: -144.337 Base-Backbone interact. energy: 1.336 local terms energy: -134.505488 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -38.763 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: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -486.826082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.826082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.662297 (E_RNA) where: Base-Base interactions energy: -357.947 where: short stacking energy: -135.425 Base-Backbone interact. energy: 1.314 local terms energy: -131.028687 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -37.253 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: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -459.264692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.264692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.688173 (E_RNA) where: Base-Base interactions energy: -351.168 where: short stacking energy: -128.280 Base-Backbone interact. energy: -0.603 local terms energy: -108.917094 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -464.799717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.799717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.602163 (E_RNA) where: Base-Base interactions energy: -350.705 where: short stacking energy: -132.379 Base-Backbone interact. energy: 2.424 local terms energy: -118.321669 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -35.041 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: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -447.667132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.667132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.014546 (E_RNA) where: Base-Base interactions energy: -327.320 where: short stacking energy: -115.864 Base-Backbone interact. energy: -0.088 local terms energy: -125.607078 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -34.122 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -453.019699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.019699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.429193 (E_RNA) where: Base-Base interactions energy: -340.603 where: short stacking energy: -131.425 Base-Backbone interact. energy: -0.252 local terms energy: -116.573960 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -581.911229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.911229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.040880 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.158 local terms energy: -166.247004 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -50.241 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: 379 Temperature: 0.950000 Total energy: -573.300277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.300277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.632158 (E_RNA) where: Base-Base interactions energy: -407.941 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.131 local terms energy: -165.560278 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -51.446 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -565.380530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.692162 (E_RNA) where: Base-Base interactions energy: -405.615 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.158 local terms energy: -159.919912 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -519.208791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.208791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.972848 (E_RNA) where: Base-Base interactions energy: -393.326 where: short stacking energy: -151.335 Base-Backbone interact. energy: 3.253 local terms energy: -132.330371 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -512.198021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.198021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.924325 (E_RNA) where: Base-Base interactions energy: -379.468 where: short stacking energy: -143.880 Base-Backbone interact. energy: -0.671 local terms energy: -132.785661 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -33.774 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: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -487.034714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.034714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.760604 (E_RNA) where: Base-Base interactions energy: -351.384 where: short stacking energy: -125.679 Base-Backbone interact. energy: 0.562 local terms energy: -136.938732 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -36.979 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: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -486.042974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.042974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.662136 (E_RNA) where: Base-Base interactions energy: -353.536 where: short stacking energy: -129.427 Base-Backbone interact. energy: 0.532 local terms energy: -133.844962 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -466.950378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.950378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.406852 (E_RNA) where: Base-Base interactions energy: -340.721 where: short stacking energy: -119.520 Base-Backbone interact. energy: -0.780 local terms energy: -127.906287 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -462.603897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.603897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.043986 (E_RNA) where: Base-Base interactions energy: -340.185 where: short stacking energy: -123.954 Base-Backbone interact. energy: 0.205 local terms energy: -123.259688 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -471.543801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.543801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.891145 (E_RNA) where: Base-Base interactions energy: -345.293 where: short stacking energy: -119.420 Base-Backbone interact. energy: -0.856 local terms energy: -128.742046 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -587.882253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.882253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.083439 (E_RNA) where: Base-Base interactions energy: -417.662 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.003 local terms energy: -170.418958 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.991 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: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -571.828096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.828096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.092229 (E_RNA) where: Base-Base interactions energy: -414.537 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.124 local terms energy: -157.500433 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -566.866930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.866930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.174086 (E_RNA) where: Base-Base interactions energy: -406.762 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.166 local terms energy: -160.245829 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -513.309879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.309879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.513324 (E_RNA) where: Base-Base interactions energy: -367.733 where: short stacking energy: -142.623 Base-Backbone interact. energy: -1.872 local terms energy: -146.471087 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -501.196668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.196668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.151820 (E_RNA) where: Base-Base interactions energy: -360.030 where: short stacking energy: -136.794 Base-Backbone interact. energy: 0.804 local terms energy: -142.926281 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -501.159377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.159377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.440026 (E_RNA) where: Base-Base interactions energy: -370.002 where: short stacking energy: -141.775 Base-Backbone interact. energy: -2.275 local terms energy: -130.163464 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -35.005 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: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -500.516148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.516148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.115512 (E_RNA) where: Base-Base interactions energy: -367.813 where: short stacking energy: -137.876 Base-Backbone interact. energy: 4.317 local terms energy: -137.619918 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -33.491 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -457.776946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.776946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.824268 (E_RNA) where: Base-Base interactions energy: -331.701 where: short stacking energy: -119.009 Base-Backbone interact. energy: 0.469 local terms energy: -127.591389 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -475.842252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.842252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.755073 (E_RNA) where: Base-Base interactions energy: -357.083 where: short stacking energy: -130.664 Base-Backbone interact. energy: 1.471 local terms energy: -122.143475 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 1.913 (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: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -443.627169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.627169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.057158 (E_RNA) where: Base-Base interactions energy: -341.818 where: short stacking energy: -127.816 Base-Backbone interact. energy: 2.980 local terms energy: -111.598682 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -580.335169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.335169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.539029 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.003 local terms energy: -164.171566 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -572.862074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.862074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.011721 (E_RNA) where: Base-Base interactions energy: -414.912 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.003 local terms energy: -158.096014 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -570.060850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.060850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.309182 (E_RNA) where: Base-Base interactions energy: -410.769 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.049 local terms energy: -159.490416 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -530.666807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.666807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.091693 (E_RNA) where: Base-Base interactions energy: -392.779 where: short stacking energy: -149.262 Base-Backbone interact. energy: -1.349 local terms energy: -137.764177 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -499.933047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.933047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.802951 (E_RNA) where: Base-Base interactions energy: -362.513 where: short stacking energy: -127.113 Base-Backbone interact. energy: 1.559 local terms energy: -139.848803 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -35.297 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: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -506.278895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.278895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.326150 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -132.425 Base-Backbone interact. energy: -1.353 local terms energy: -127.639388 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -481.814292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.814292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.078550 (E_RNA) where: Base-Base interactions energy: -359.081 where: short stacking energy: -141.629 Base-Backbone interact. energy: -0.338 local terms energy: -123.659411 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -38.555 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: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -494.802404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.802404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.414425 (E_RNA) where: Base-Base interactions energy: -356.724 where: short stacking energy: -136.341 Base-Backbone interact. energy: 2.218 local terms energy: -140.907971 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -454.852235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.852235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.715794 (E_RNA) where: Base-Base interactions energy: -335.844 where: short stacking energy: -125.419 Base-Backbone interact. energy: 0.696 local terms energy: -122.567696 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -454.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.265484 (E_RNA) where: Base-Base interactions energy: -332.717 where: short stacking energy: -130.174 Base-Backbone interact. energy: 0.662 local terms energy: -124.210375 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 1.725 (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: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -585.474586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.474586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.646970 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.007 local terms energy: -165.462986 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -579.600389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.600389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.061900 (E_RNA) where: Base-Base interactions energy: -421.764 where: short stacking energy: -173.085 Base-Backbone interact. energy: -0.001 local terms energy: -158.297343 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -48.485 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: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -576.408053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.408053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.452230 (E_RNA) where: Base-Base interactions energy: -404.357 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.047 local terms energy: -172.048619 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -530.218278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.218278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.588634 (E_RNA) where: Base-Base interactions energy: -383.974 where: short stacking energy: -149.760 Base-Backbone interact. energy: 0.755 local terms energy: -149.590439 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -514.169336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.169336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.143908 (E_RNA) where: Base-Base interactions energy: -377.187 where: short stacking energy: -144.234 Base-Backbone interact. energy: -2.012 local terms energy: -136.944426 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -487.038913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.038913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.055641 (E_RNA) where: Base-Base interactions energy: -359.329 where: short stacking energy: -137.297 Base-Backbone interact. energy: 0.817 local terms energy: -132.543236 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -33.534 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: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -482.703765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.703765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.259108 (E_RNA) where: Base-Base interactions energy: -361.740 where: short stacking energy: -133.856 Base-Backbone interact. energy: -1.325 local terms energy: -121.193707 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -33.774 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: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -464.280664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.280664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.142764 (E_RNA) where: Base-Base interactions energy: -341.597 where: short stacking energy: -129.243 Base-Backbone interact. energy: -0.784 local terms energy: -124.761711 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -465.230522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.230522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.872492 (E_RNA) where: Base-Base interactions energy: -339.904 where: short stacking energy: -120.195 Base-Backbone interact. energy: -0.438 local terms energy: -125.530506 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -456.584067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.584067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.187481 (E_RNA) where: Base-Base interactions energy: -343.555 where: short stacking energy: -124.003 Base-Backbone interact. energy: 5.855 local terms energy: -121.072142 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -578.942880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.942880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.236464 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -164.244 Base-Backbone interact. energy: 0.770 local terms energy: -164.272680 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -565.528434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.528434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.625470 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.325 local terms energy: -154.699485 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -564.516535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.516535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.622021 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.024 local terms energy: -155.336373 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -527.082115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.082115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.414876 (E_RNA) where: Base-Base interactions energy: -382.224 where: short stacking energy: -147.475 Base-Backbone interact. energy: 0.176 local terms energy: -145.367256 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -35.477 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: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -512.120149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.120149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.515300 (E_RNA) where: Base-Base interactions energy: -367.677 where: short stacking energy: -139.227 Base-Backbone interact. energy: -0.618 local terms energy: -148.037033 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.817 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -516.584573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.584573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.874485 (E_RNA) where: Base-Base interactions energy: -373.745 where: short stacking energy: -131.296 Base-Backbone interact. energy: -1.011 local terms energy: -142.118304 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -33.070 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: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -491.536959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.536959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.731896 (E_RNA) where: Base-Base interactions energy: -363.990 where: short stacking energy: -133.616 Base-Backbone interact. energy: -0.027 local terms energy: -131.714965 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -462.796194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.796194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.815483 (E_RNA) where: Base-Base interactions energy: -348.746 where: short stacking energy: -134.376 Base-Backbone interact. energy: 0.007 local terms energy: -120.076530 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -468.509676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.509676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.740165 (E_RNA) where: Base-Base interactions energy: -346.872 where: short stacking energy: -129.820 Base-Backbone interact. energy: -0.591 local terms energy: -123.277730 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -462.053453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.053453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.964152 (E_RNA) where: Base-Base interactions energy: -341.471 where: short stacking energy: -124.878 Base-Backbone interact. energy: -1.310 local terms energy: -120.182310 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -589.613460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.613460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.688715 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.289 local terms energy: -173.262097 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -573.233715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.233715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.329469 (E_RNA) where: Base-Base interactions energy: -411.207 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.013 local terms energy: -162.110237 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -531.597555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.597555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.868109 (E_RNA) where: Base-Base interactions energy: -379.708 where: short stacking energy: -140.908 Base-Backbone interact. energy: -1.263 local terms energy: -150.897615 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -36.500 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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -540.449815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.449815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.872211 (E_RNA) where: Base-Base interactions energy: -395.264 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.012 local terms energy: -145.595917 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -48.303 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -504.144138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.144138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.631757 (E_RNA) where: Base-Base interactions energy: -368.996 where: short stacking energy: -135.191 Base-Backbone interact. energy: -0.660 local terms energy: -134.976020 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -32.879 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: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -503.379591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.379591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.840803 (E_RNA) where: Base-Base interactions energy: -375.285 where: short stacking energy: -137.183 Base-Backbone interact. energy: -0.750 local terms energy: -130.969051 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -484.950954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.950954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.190853 (E_RNA) where: Base-Base interactions energy: -348.118 where: short stacking energy: -128.278 Base-Backbone interact. energy: -0.473 local terms energy: -141.302586 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -480.398351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.398351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.571571 (E_RNA) where: Base-Base interactions energy: -359.862 where: short stacking energy: -128.420 Base-Backbone interact. energy: 0.194 local terms energy: -120.903578 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -458.119545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.119545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.883468 (E_RNA) where: Base-Base interactions energy: -336.961 where: short stacking energy: -132.626 Base-Backbone interact. energy: 1.454 local terms energy: -123.377171 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -439.612357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.612357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.418808 (E_RNA) where: Base-Base interactions energy: -336.934 where: short stacking energy: -131.865 Base-Backbone interact. energy: -0.833 local terms energy: -104.652335 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -581.963049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.963049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.071255 (E_RNA) where: Base-Base interactions energy: -416.439 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.002 local terms energy: -165.631167 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -49.992 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: 385 Temperature: 0.950000 Total energy: -567.929350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.929350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.126138 (E_RNA) where: Base-Base interactions energy: -408.166 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.008 local terms energy: -159.951930 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -531.206947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.206947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.716579 (E_RNA) where: Base-Base interactions energy: -382.830 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.900 local terms energy: -149.986779 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -42.503 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: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -529.633439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.633439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.193922 (E_RNA) where: Base-Base interactions energy: -395.012 where: short stacking energy: -144.997 Base-Backbone interact. energy: 0.737 local terms energy: -135.919395 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -35.915 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: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -536.378330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.378330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.619603 (E_RNA) where: Base-Base interactions energy: -386.470 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.042 local terms energy: -150.750964 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.241 (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: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -507.608821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.608821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.094924 (E_RNA) where: Base-Base interactions energy: -372.282 where: short stacking energy: -139.332 Base-Backbone interact. energy: 1.575 local terms energy: -137.492438 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -482.643568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.643568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.773948 (E_RNA) where: Base-Base interactions energy: -352.044 where: short stacking energy: -132.083 Base-Backbone interact. energy: 0.164 local terms energy: -131.893018 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -467.108387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.108387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.978954 (E_RNA) where: Base-Base interactions energy: -341.040 where: short stacking energy: -130.934 Base-Backbone interact. energy: -1.674 local terms energy: -127.264988 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -488.410712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.410712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.931094 (E_RNA) where: Base-Base interactions energy: -366.040 where: short stacking energy: -136.578 Base-Backbone interact. energy: -0.221 local terms energy: -122.670469 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -450.917462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.917462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.178923 (E_RNA) where: Base-Base interactions energy: -333.224 where: short stacking energy: -131.011 Base-Backbone interact. energy: -0.636 local terms energy: -118.434732 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -577.018456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.018456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.516892 (E_RNA) where: Base-Base interactions energy: -412.697 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.001 local terms energy: -164.818998 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.222 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: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -569.519104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.519104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.752592 (E_RNA) where: Base-Base interactions energy: -404.380 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.002 local terms energy: -165.370336 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -52.054 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: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -541.890947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.890947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.241833 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -150.878 Base-Backbone interact. energy: 1.256 local terms energy: -149.685638 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -41.028 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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -528.311084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.311084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.424392 (E_RNA) where: Base-Base interactions energy: -382.927 where: short stacking energy: -145.746 Base-Backbone interact. energy: 1.512 local terms energy: -148.008951 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -511.689917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.689917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.250539 (E_RNA) where: Base-Base interactions energy: -370.773 where: short stacking energy: -136.454 Base-Backbone interact. energy: -1.032 local terms energy: -140.445717 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -539.409158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.409158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.105868 (E_RNA) where: Base-Base interactions energy: -390.363 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.027 local terms energy: -150.176211 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -460.418655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.418655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.938494 (E_RNA) where: Base-Base interactions energy: -348.178 where: short stacking energy: -133.217 Base-Backbone interact. energy: -0.286 local terms energy: -114.012447 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -468.081967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.081967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.217824 (E_RNA) where: Base-Base interactions energy: -344.435 where: short stacking energy: -129.784 Base-Backbone interact. energy: 3.028 local terms energy: -129.810524 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 3.136 (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: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -451.049919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.049919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.977931 (E_RNA) where: Base-Base interactions energy: -331.471 where: short stacking energy: -127.948 Base-Backbone interact. energy: -0.580 local terms energy: -120.927248 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 1.928 (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: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -462.679496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.679496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.218534 (E_RNA) where: Base-Base interactions energy: -343.249 where: short stacking energy: -134.535 Base-Backbone interact. energy: 2.679 local terms energy: -122.648167 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -33.556 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: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -581.597643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.597643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.906604 (E_RNA) where: Base-Base interactions energy: -413.850 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.003 local terms energy: -168.053550 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -542.938397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.938397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.010658 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.638 local terms energy: -144.860052 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -37.830 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: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -559.842819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.842819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.269974 (E_RNA) where: Base-Base interactions energy: -406.778 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.001 local terms energy: -153.490662 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -515.530502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.530502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.707449 (E_RNA) where: Base-Base interactions energy: -372.762 where: short stacking energy: -145.208 Base-Backbone interact. energy: -1.690 local terms energy: -141.255408 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -37.497 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: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -514.383184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.383184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.205144 (E_RNA) where: Base-Base interactions energy: -375.361 where: short stacking energy: -142.933 Base-Backbone interact. energy: 0.098 local terms energy: -139.942196 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -39.885 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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -537.904771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.904771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.219012 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.036 local terms energy: -137.351327 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -468.549189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.549189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.490245 (E_RNA) where: Base-Base interactions energy: -347.160 where: short stacking energy: -127.823 Base-Backbone interact. energy: -0.070 local terms energy: -126.594571 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -472.845541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.845541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.297737 (E_RNA) where: Base-Base interactions energy: -339.125 where: short stacking energy: -125.986 Base-Backbone interact. energy: -0.518 local terms energy: -134.654837 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -34.891 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: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -471.877838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.877838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.330419 (E_RNA) where: Base-Base interactions energy: -340.815 where: short stacking energy: -128.911 Base-Backbone interact. energy: -2.928 local terms energy: -132.587605 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -454.137532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.137532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.984624 (E_RNA) where: Base-Base interactions energy: -321.584 where: short stacking energy: -119.655 Base-Backbone interact. energy: -0.062 local terms energy: -133.339119 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -578.867496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.867496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.031626 (E_RNA) where: Base-Base interactions energy: -410.725 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.212 local terms energy: -168.095073 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -541.297131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.297131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.936383 (E_RNA) where: Base-Base interactions energy: -393.496 where: short stacking energy: -145.742 Base-Backbone interact. energy: -0.028 local terms energy: -148.411960 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -36.887 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: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -522.151997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.151997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.538124 (E_RNA) where: Base-Base interactions energy: -380.561 where: short stacking energy: -141.914 Base-Backbone interact. energy: 1.196 local terms energy: -144.173405 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -571.437122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.437122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.665728 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.297 local terms energy: -158.920105 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -49.408 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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -537.710171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.710171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.885066 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -151.520 Base-Backbone interact. energy: -1.182 local terms energy: -143.477666 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -504.253349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.253349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.829165 (E_RNA) where: Base-Base interactions energy: -370.141 where: short stacking energy: -137.642 Base-Backbone interact. energy: 0.286 local terms energy: -134.974773 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -469.979158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.979158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.578735 (E_RNA) where: Base-Base interactions energy: -349.291 where: short stacking energy: -132.047 Base-Backbone interact. energy: -0.371 local terms energy: -123.218172 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -477.204986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.204986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.449896 (E_RNA) where: Base-Base interactions energy: -348.853 where: short stacking energy: -123.409 Base-Backbone interact. energy: 1.471 local terms energy: -131.067375 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -484.108337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.108337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.806669 (E_RNA) where: Base-Base interactions energy: -360.529 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.148 local terms energy: -127.312456 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -461.971577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.971577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.030983 (E_RNA) where: Base-Base interactions energy: -336.905 where: short stacking energy: -126.211 Base-Backbone interact. energy: -1.032 local terms energy: -125.093679 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -32.969 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: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -578.226644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.226644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.391249 (E_RNA) where: Base-Base interactions energy: -413.910 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.293 local terms energy: -164.188603 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -541.225172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.225172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.474450 (E_RNA) where: Base-Base interactions energy: -395.907 where: short stacking energy: -148.667 Base-Backbone interact. energy: -0.090 local terms energy: -145.477321 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -531.137981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.137981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.904333 (E_RNA) where: Base-Base interactions energy: -378.840 where: short stacking energy: -140.444 Base-Backbone interact. energy: -1.661 local terms energy: -151.403234 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -568.494480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.494480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.747727 (E_RNA) where: Base-Base interactions energy: -397.553 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.599 local terms energy: -170.596225 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -533.015777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.015777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.793265 (E_RNA) where: Base-Base interactions energy: -387.903 where: short stacking energy: -147.241 Base-Backbone interact. energy: -0.275 local terms energy: -145.615619 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -42.818 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: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -499.551565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.551565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.031426 (E_RNA) where: Base-Base interactions energy: -371.076 where: short stacking energy: -135.526 Base-Backbone interact. energy: -0.613 local terms energy: -128.342677 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -465.802542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.802542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.741371 (E_RNA) where: Base-Base interactions energy: -335.500 where: short stacking energy: -121.402 Base-Backbone interact. energy: 0.400 local terms energy: -132.059191 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -480.651691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.651691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.314604 (E_RNA) where: Base-Base interactions energy: -363.606 where: short stacking energy: -130.389 Base-Backbone interact. energy: 1.278 local terms energy: -118.986404 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -37.337 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: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -464.726786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.726786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.884459 (E_RNA) where: Base-Base interactions energy: -344.585 where: short stacking energy: -133.153 Base-Backbone interact. energy: -1.283 local terms energy: -123.527511 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -462.695770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.695770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.895881 (E_RNA) where: Base-Base interactions energy: -337.907 where: short stacking energy: -130.830 Base-Backbone interact. energy: -0.134 local terms energy: -126.855579 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -585.842844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.842844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.988756 (E_RNA) where: Base-Base interactions energy: -417.036 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.050 local terms energy: -168.902698 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -554.975902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.975902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.416267 (E_RNA) where: Base-Base interactions energy: -400.453 where: short stacking energy: -154.927 Base-Backbone interact. energy: 0.294 local terms energy: -155.257566 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -41.047 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: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -559.062885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.062885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.234070 (E_RNA) where: Base-Base interactions energy: -407.939 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.285 local terms energy: -151.010193 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -530.921074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.921074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.796808 (E_RNA) where: Base-Base interactions energy: -384.113 where: short stacking energy: -147.956 Base-Backbone interact. energy: 0.824 local terms energy: -148.507332 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -37.199 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: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -545.024501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.024501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.225511 (E_RNA) where: Base-Base interactions energy: -410.930 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.006 local terms energy: -137.702275 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -492.565685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.565685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.695765 (E_RNA) where: Base-Base interactions energy: -357.129 where: short stacking energy: -129.355 Base-Backbone interact. energy: -0.818 local terms energy: -135.924401 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -475.550258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.550258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.372723 (E_RNA) where: Base-Base interactions energy: -348.699 where: short stacking energy: -126.916 Base-Backbone interact. energy: 0.154 local terms energy: -127.827153 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -35.969 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: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -485.367765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.367765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.729280 (E_RNA) where: Base-Base interactions energy: -356.720 where: short stacking energy: -141.991 Base-Backbone interact. energy: -0.891 local terms energy: -129.118583 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -35.849 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: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -466.645630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.645630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.011451 (E_RNA) where: Base-Base interactions energy: -362.974 where: short stacking energy: -132.771 Base-Backbone interact. energy: 0.853 local terms energy: -104.891403 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -37.160 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: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -443.299149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.299149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.280640 (E_RNA) where: Base-Base interactions energy: -319.612 where: short stacking energy: -114.442 Base-Backbone interact. energy: 1.312 local terms energy: -127.980626 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 2.981 (S_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: 391 Temperature: 0.900000 Total energy: -582.206224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.206224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.403509 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.674 local terms energy: -170.676970 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -48.579 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: 391 Temperature: 0.950000 Total energy: -568.438819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.438819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.619499 (E_RNA) where: Base-Base interactions energy: -410.420 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.001 local terms energy: -158.198548 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -538.009556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.009556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.639406 (E_RNA) where: Base-Base interactions energy: -400.553 where: short stacking energy: -156.347 Base-Backbone interact. energy: 2.703 local terms energy: -140.789581 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -553.700946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.700946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.840813 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.013 local terms energy: -158.555202 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -47.958 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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -519.025404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.025404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.459867 (E_RNA) where: Base-Base interactions energy: -390.308 where: short stacking energy: -149.519 Base-Backbone interact. energy: -0.861 local terms energy: -128.291364 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -37.927 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: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -489.218070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.218070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.071325 (E_RNA) where: Base-Base interactions energy: -365.576 where: short stacking energy: -143.746 Base-Backbone interact. energy: 0.074 local terms energy: -124.569294 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -33.931 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: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -478.310978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.310978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.290600 (E_RNA) where: Base-Base interactions energy: -353.917 where: short stacking energy: -127.067 Base-Backbone interact. energy: 5.997 local terms energy: -131.370857 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -35.500 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -489.487397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.487397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.934771 (E_RNA) where: Base-Base interactions energy: -358.782 where: short stacking energy: -134.371 Base-Backbone interact. energy: -0.061 local terms energy: -131.091703 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -38.709 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: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -457.595773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.595773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.542842 (E_RNA) where: Base-Base interactions energy: -328.552 where: short stacking energy: -119.877 Base-Backbone interact. energy: -1.067 local terms energy: -130.924005 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -472.033408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.033408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.571015 (E_RNA) where: Base-Base interactions energy: -343.967 where: short stacking energy: -130.304 Base-Backbone interact. energy: -0.277 local terms energy: -129.326499 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -574.634369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.634369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.943656 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.001 local terms energy: -157.186268 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -571.943545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.943545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.314846 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.281 local terms energy: -169.877895 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -546.430775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.430775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.684269 (E_RNA) where: Base-Base interactions energy: -404.869 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.012 local terms energy: -141.803366 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -516.465690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.465690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.041357 (E_RNA) where: Base-Base interactions energy: -374.460 where: short stacking energy: -141.453 Base-Backbone interact. energy: 1.375 local terms energy: -143.957074 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -520.244678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.244678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.105073 (E_RNA) where: Base-Base interactions energy: -368.475 where: short stacking energy: -140.633 Base-Backbone interact. energy: 0.564 local terms energy: -153.193368 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.860 (S_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: 392 Temperature: 1.150000 Total energy: -514.384201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.384201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.118279 (E_RNA) where: Base-Base interactions energy: -375.259 where: short stacking energy: -146.647 Base-Backbone interact. energy: 0.126 local terms energy: -139.985416 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -38.178 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: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -509.603158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.603158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.005980 (E_RNA) where: Base-Base interactions energy: -368.865 where: short stacking energy: -140.889 Base-Backbone interact. energy: -0.028 local terms energy: -141.113384 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -474.517300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.517300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.655606 (E_RNA) where: Base-Base interactions energy: -339.987 where: short stacking energy: -119.235 Base-Backbone interact. energy: 1.729 local terms energy: -137.702375 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -476.476594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.476594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.218342 (E_RNA) where: Base-Base interactions energy: -352.798 where: short stacking energy: -125.406 Base-Backbone interact. energy: 3.970 local terms energy: -128.390572 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -452.880798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.880798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.403248 (E_RNA) where: Base-Base interactions energy: -339.146 where: short stacking energy: -121.020 Base-Backbone interact. energy: 1.667 local terms energy: -115.924710 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -581.192450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.382016 (E_RNA) where: Base-Base interactions energy: -420.500 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.005 local terms energy: -160.877167 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -51.896 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: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -583.231008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.231008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.317485 (E_RNA) where: Base-Base interactions energy: -416.638 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.299 local terms energy: -166.380133 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -553.426154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.426154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.673845 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.003 local terms energy: -153.512003 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -526.610071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.610071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.457441 (E_RNA) where: Base-Base interactions energy: -394.215 where: short stacking energy: -152.792 Base-Backbone interact. energy: -0.945 local terms energy: -132.297474 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -42.092 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -515.081355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.081355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.803262 (E_RNA) where: Base-Base interactions energy: -392.278 where: short stacking energy: -150.225 Base-Backbone interact. energy: 4.467 local terms energy: -127.993141 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -36.300 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: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -519.346958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.346958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.879844 (E_RNA) where: Base-Base interactions energy: -379.208 where: short stacking energy: -142.718 Base-Backbone interact. energy: -0.089 local terms energy: -140.583075 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -42.950 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: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -493.209034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.209034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.561856 (E_RNA) where: Base-Base interactions energy: -363.662 where: short stacking energy: -137.144 Base-Backbone interact. energy: 0.315 local terms energy: -130.215482 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -36.573 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: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -468.726247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.726247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.484141 (E_RNA) where: Base-Base interactions energy: -343.418 where: short stacking energy: -125.959 Base-Backbone interact. energy: 1.162 local terms energy: -128.228467 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 1.758 (S_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: 393 Temperature: 1.300000 Total energy: -461.030967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.030967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.968001 (E_RNA) where: Base-Base interactions energy: -326.149 where: short stacking energy: -122.941 Base-Backbone interact. energy: -0.523 local terms energy: -136.295309 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -442.760921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.760921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.834560 (E_RNA) where: Base-Base interactions energy: -326.922 where: short stacking energy: -110.152 Base-Backbone interact. energy: -0.453 local terms energy: -116.459134 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -30.176 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: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -587.034722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.034722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.156930 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.012 local terms energy: -162.456241 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -51.124 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: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -576.353932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.353932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.560452 (E_RNA) where: Base-Base interactions energy: -412.825 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.002 local terms energy: -163.733252 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -557.371438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.371438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.516191 (E_RNA) where: Base-Base interactions energy: -411.677 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.528 local terms energy: -145.311003 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -48.044 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: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -529.862655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.862655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.711525 (E_RNA) where: Base-Base interactions energy: -381.012 where: short stacking energy: -142.356 Base-Backbone interact. energy: -1.390 local terms energy: -148.309623 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -513.586854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.586854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.090358 (E_RNA) where: Base-Base interactions energy: -381.813 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.536 local terms energy: -131.858788 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -519.360828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.360828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.805304 (E_RNA) where: Base-Base interactions energy: -380.237 where: short stacking energy: -139.290 Base-Backbone interact. energy: -0.018 local terms energy: -139.549914 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -41.596 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: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -492.776060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.776060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.066235 (E_RNA) where: Base-Base interactions energy: -374.861 where: short stacking energy: -136.290 Base-Backbone interact. energy: 0.146 local terms energy: -119.350802 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -470.799528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.799528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.875891 (E_RNA) where: Base-Base interactions energy: -351.416 where: short stacking energy: -129.781 Base-Backbone interact. energy: -0.385 local terms energy: -121.074672 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -440.989587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.989587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.669042 (E_RNA) where: Base-Base interactions energy: -332.035 where: short stacking energy: -125.283 Base-Backbone interact. energy: 0.017 local terms energy: -111.650768 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 2.679 (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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -460.077018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.077018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.286384 (E_RNA) where: Base-Base interactions energy: -339.032 where: short stacking energy: -125.604 Base-Backbone interact. energy: 2.430 local terms energy: -124.684873 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -580.022851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.022851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.414620 (E_RNA) where: Base-Base interactions energy: -418.220 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.006 local terms energy: -162.188805 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -571.686032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.686032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.952309 (E_RNA) where: Base-Base interactions energy: -411.206 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.007 local terms energy: -160.739626 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -541.800159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.800159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.955053 (E_RNA) where: Base-Base interactions energy: -398.941 where: short stacking energy: -150.832 Base-Backbone interact. energy: -0.811 local terms energy: -142.203273 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -44.073 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: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -537.670648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.670648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.004017 (E_RNA) where: Base-Base interactions energy: -395.397 where: short stacking energy: -154.319 Base-Backbone interact. energy: 2.135 local terms energy: -144.741853 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -39.383 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: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -516.287445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.287445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.513709 (E_RNA) where: Base-Base interactions energy: -383.571 where: short stacking energy: -141.163 Base-Backbone interact. energy: -0.738 local terms energy: -133.205474 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -502.710782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.710782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.561302 (E_RNA) where: Base-Base interactions energy: -368.248 where: short stacking energy: -136.669 Base-Backbone interact. energy: 1.814 local terms energy: -137.127806 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -39.798 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: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -519.662692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.662692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.049663 (E_RNA) where: Base-Base interactions energy: -378.545 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.005 local terms energy: -141.499164 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -46.995 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: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -475.529027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.529027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.045732 (E_RNA) where: Base-Base interactions energy: -344.406 where: short stacking energy: -123.694 Base-Backbone interact. energy: 1.173 local terms energy: -133.813531 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -468.773666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.773666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.803878 (E_RNA) where: Base-Base interactions energy: -347.798 where: short stacking energy: -127.141 Base-Backbone interact. energy: 4.767 local terms energy: -128.772675 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 3.030 (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: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -462.269174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.269174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.391694 (E_RNA) where: Base-Base interactions energy: -335.040 where: short stacking energy: -124.623 Base-Backbone interact. energy: 0.848 local terms energy: -130.781169 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -587.865355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.865355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.979799 (E_RNA) where: Base-Base interactions energy: -420.439 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.002 local terms energy: -167.538690 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -50.961 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: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -570.837300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.837300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.164294 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.043 local terms energy: -152.329164 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -535.587507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.587507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.312130 (E_RNA) where: Base-Base interactions energy: -388.098 where: short stacking energy: -144.338 Base-Backbone interact. energy: -0.852 local terms energy: -147.361746 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -541.176176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.176176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.662780 (E_RNA) where: Base-Base interactions energy: -390.981 where: short stacking energy: -148.759 Base-Backbone interact. energy: -0.004 local terms energy: -150.677268 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -43.375 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: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -504.016337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.016337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.564985 (E_RNA) where: Base-Base interactions energy: -376.122 where: short stacking energy: -137.574 Base-Backbone interact. energy: 0.110 local terms energy: -128.553009 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -515.086504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.086504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.896682 (E_RNA) where: Base-Base interactions energy: -381.225 where: short stacking energy: -140.650 Base-Backbone interact. energy: 0.474 local terms energy: -135.145402 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -36.020 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: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -532.183761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.183761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.240447 (E_RNA) where: Base-Base interactions energy: -389.050 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.102 local terms energy: -143.088842 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -463.888466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.888466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.151576 (E_RNA) where: Base-Base interactions energy: -331.736 where: short stacking energy: -125.974 Base-Backbone interact. energy: -0.012 local terms energy: -134.403276 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -477.060703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.060703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.300171 (E_RNA) where: Base-Base interactions energy: -342.780 where: short stacking energy: -129.532 Base-Backbone interact. energy: 0.598 local terms energy: -136.395006 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -455.501823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.501823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.524323 (E_RNA) where: Base-Base interactions energy: -333.448 where: short stacking energy: -126.918 Base-Backbone interact. energy: 0.979 local terms energy: -124.055247 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -576.629540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.629540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.684342 (E_RNA) where: Base-Base interactions energy: -416.172 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.088 local terms energy: -160.424807 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -577.941403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.941403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.046320 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.009 local terms energy: -160.688694 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -536.300395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.300395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.891357 (E_RNA) where: Base-Base interactions energy: -393.543 where: short stacking energy: -152.096 Base-Backbone interact. energy: 1.032 local terms energy: -144.380900 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -522.676984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.676984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.037661 (E_RNA) where: Base-Base interactions energy: -372.291 where: short stacking energy: -137.973 Base-Backbone interact. energy: 1.371 local terms energy: -152.117997 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -525.570421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.570421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.822620 (E_RNA) where: Base-Base interactions energy: -385.844 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.010 local terms energy: -139.968405 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -43.874 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: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -513.131420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.131420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.646990 (E_RNA) where: Base-Base interactions energy: -375.775 where: short stacking energy: -138.138 Base-Backbone interact. energy: 9.142 local terms energy: -147.013480 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -522.378578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.378578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.599104 (E_RNA) where: Base-Base interactions energy: -393.316 where: short stacking energy: -154.498 Base-Backbone interact. energy: 1.326 local terms energy: -130.609302 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -470.585795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.585795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.091375 (E_RNA) where: Base-Base interactions energy: -355.996 where: short stacking energy: -131.987 Base-Backbone interact. energy: -0.732 local terms energy: -115.363561 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 1.506 (S_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: -457.546440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.546440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.744212 (E_RNA) where: Base-Base interactions energy: -349.156 where: short stacking energy: -131.228 Base-Backbone interact. energy: -0.833 local terms energy: -109.755359 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -36.121 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: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -450.389249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.389249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.103247 (E_RNA) where: Base-Base interactions energy: -345.204 where: short stacking energy: -131.768 Base-Backbone interact. energy: 1.953 local terms energy: -108.852204 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -578.526003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.526003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690689 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.001 local terms energy: -169.459735 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -48.239 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: 398 Temperature: 0.950000 Total energy: -574.943560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.257187 (E_RNA) where: Base-Base interactions energy: -415.181 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.298 local terms energy: -159.778755 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -47.515 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -532.591079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.591079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.926400 (E_RNA) where: Base-Base interactions energy: -389.188 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.830 local terms energy: -142.907914 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -35.811 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: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -523.134240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.134240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.839948 (E_RNA) where: Base-Base interactions energy: -375.143 where: short stacking energy: -140.539 Base-Backbone interact. energy: 0.108 local terms energy: -148.805054 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -520.548453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.548453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.862252 (E_RNA) where: Base-Base interactions energy: -377.960 where: short stacking energy: -152.021 Base-Backbone interact. energy: 0.981 local terms energy: -143.883020 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -513.923986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.923986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.048852 (E_RNA) where: Base-Base interactions energy: -382.922 where: short stacking energy: -147.230 Base-Backbone interact. energy: -0.762 local terms energy: -130.364834 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -44.067 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: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -521.449639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.449639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.071890 (E_RNA) where: Base-Base interactions energy: -385.022 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.315 local terms energy: -136.735337 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -502.419313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.419313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.823657 (E_RNA) where: Base-Base interactions energy: -368.423 where: short stacking energy: -136.709 Base-Backbone interact. energy: 0.888 local terms energy: -136.288850 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 1.404 (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: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -472.297663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.297663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.578649 (E_RNA) where: Base-Base interactions energy: -349.082 where: short stacking energy: -131.783 Base-Backbone interact. energy: 0.510 local terms energy: -125.006757 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -37.087 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: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -451.051189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.051189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.250156 (E_RNA) where: Base-Base interactions energy: -325.203 where: short stacking energy: -121.097 Base-Backbone interact. energy: -0.393 local terms energy: -128.655123 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -585.596285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.596285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.961463 (E_RNA) where: Base-Base interactions energy: -422.176 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.015 local terms energy: -163.769971 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -48.863 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -576.918520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.918520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.989942 (E_RNA) where: Base-Base interactions energy: -412.738 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.201 local terms energy: -164.050980 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -50.450 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: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -538.151090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.151090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.292948 (E_RNA) where: Base-Base interactions energy: -402.682 where: short stacking energy: -150.000 Base-Backbone interact. energy: -1.568 local terms energy: -134.043271 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -511.139736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.139736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.702917 (E_RNA) where: Base-Base interactions energy: -376.765 where: short stacking energy: -138.658 Base-Backbone interact. energy: 3.958 local terms energy: -138.947656 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 0.563 (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: 399 Temperature: 1.100000 Total energy: -523.687603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.687603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.513533 (E_RNA) where: Base-Base interactions energy: -383.702 where: short stacking energy: -141.179 Base-Backbone interact. energy: 1.781 local terms energy: -142.592804 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -539.452382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.452382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.128582 (E_RNA) where: Base-Base interactions energy: -396.190 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.173 local terms energy: -145.034019 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -502.164495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.164495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.591678 (E_RNA) where: Base-Base interactions energy: -372.030 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.048 local terms energy: -130.513008 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -481.055624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.055624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.148746 (E_RNA) where: Base-Base interactions energy: -348.846 where: short stacking energy: -127.003 Base-Backbone interact. energy: 1.372 local terms energy: -134.964174 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 1.093 (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: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -476.181486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.181486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.996773 (E_RNA) where: Base-Base interactions energy: -362.283 where: short stacking energy: -133.475 Base-Backbone interact. energy: 1.961 local terms energy: -116.675084 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -443.361367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.361367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.687886 (E_RNA) where: Base-Base interactions energy: -320.043 where: short stacking energy: -113.833 Base-Backbone interact. energy: -0.376 local terms energy: -125.687427 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -593.086583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.086583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.173836 (E_RNA) where: Base-Base interactions energy: -428.328 where: short stacking energy: -176.381 Base-Backbone interact. energy: -0.199 local terms energy: -164.646729 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -574.224695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.224695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.655930 (E_RNA) where: Base-Base interactions energy: -412.004 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.079 local terms energy: -162.572535 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -531.312868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.312868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.064154 (E_RNA) where: Base-Base interactions energy: -386.045 where: short stacking energy: -140.833 Base-Backbone interact. energy: -0.431 local terms energy: -145.589029 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -527.319767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.319767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.708867 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.003 local terms energy: -133.705304 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -37.759 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: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -546.505802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.505802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.888225 (E_RNA) where: Base-Base interactions energy: -397.686 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.850 local terms energy: -148.908394 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -507.321927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.321927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.058807 (E_RNA) where: Base-Base interactions energy: -374.689 where: short stacking energy: -142.678 Base-Backbone interact. energy: -1.888 local terms energy: -131.482360 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -514.454971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.454971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.701525 (E_RNA) where: Base-Base interactions energy: -377.001 where: short stacking energy: -148.576 Base-Backbone interact. energy: -0.094 local terms energy: -137.607055 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -473.655548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.655548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.990345 (E_RNA) where: Base-Base interactions energy: -365.641 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.517 local terms energy: -108.572292 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -465.157895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.157895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.434211 (E_RNA) where: Base-Base interactions energy: -353.119 where: short stacking energy: -129.039 Base-Backbone interact. energy: -0.202 local terms energy: -115.113348 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -453.504380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.504380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.274417 (E_RNA) where: Base-Base interactions energy: -330.067 where: short stacking energy: -123.971 Base-Backbone interact. energy: -0.122 local terms energy: -124.085761 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -33.873 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: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -581.145785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.145785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299979 (E_RNA) where: Base-Base interactions energy: -415.943 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.005 local terms energy: -165.351984 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -568.585667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.585667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.675354 (E_RNA) where: Base-Base interactions energy: -406.986 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.003 local terms energy: -161.686827 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.582 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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -538.482923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.482923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.962134 (E_RNA) where: Base-Base interactions energy: -387.974 where: short stacking energy: -149.102 Base-Backbone interact. energy: 1.466 local terms energy: -153.454360 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -41.494 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: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -540.303420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.303420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.699368 (E_RNA) where: Base-Base interactions energy: -395.600 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.138 local terms energy: -144.961819 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -499.041486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.041486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.032121 (E_RNA) where: Base-Base interactions energy: -374.402 where: short stacking energy: -144.920 Base-Backbone interact. energy: -1.626 local terms energy: -126.004209 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -512.775967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.775967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.357793 (E_RNA) where: Base-Base interactions energy: -380.499 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.329 local terms energy: -132.529914 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -37.222 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: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -512.019021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.019021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.986540 (E_RNA) where: Base-Base interactions energy: -370.825 where: short stacking energy: -143.958 Base-Backbone interact. energy: 0.838 local terms energy: -142.999276 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -46.648 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: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -460.421772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.421772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.396384 (E_RNA) where: Base-Base interactions energy: -339.697 where: short stacking energy: -119.306 Base-Backbone interact. energy: -0.051 local terms energy: -121.648437 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -482.967662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.967662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.652590 (E_RNA) where: Base-Base interactions energy: -354.507 where: short stacking energy: -138.211 Base-Backbone interact. energy: 1.289 local terms energy: -132.434691 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -450.449944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.449944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.019275 (E_RNA) where: Base-Base interactions energy: -343.004 where: short stacking energy: -134.085 Base-Backbone interact. energy: 1.449 local terms energy: -111.912624 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -583.715331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.715331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.892993 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.211 local terms energy: -171.286778 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -572.160443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536561 (E_RNA) where: Base-Base interactions energy: -423.077 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.042 local terms energy: -149.417655 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -47.467 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: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -566.580148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.580148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.849195 (E_RNA) where: Base-Base interactions energy: -409.728 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.041 local terms energy: -157.079996 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -48.068 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: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -519.091589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.091589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.311189 (E_RNA) where: Base-Base interactions energy: -385.085 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.204 local terms energy: -137.944832 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.923 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -514.100806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.100806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.451702 (E_RNA) where: Base-Base interactions energy: -378.627 where: short stacking energy: -140.472 Base-Backbone interact. energy: 0.558 local terms energy: -136.382677 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -35.300 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: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -502.884285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.884285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.200171 (E_RNA) where: Base-Base interactions energy: -367.172 where: short stacking energy: -125.540 Base-Backbone interact. energy: -1.592 local terms energy: -134.795042 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -510.062788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.062788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.245437 (E_RNA) where: Base-Base interactions energy: -370.261 where: short stacking energy: -141.774 Base-Backbone interact. energy: -0.008 local terms energy: -140.976038 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. 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: -445.244565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.244565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.153388 (E_RNA) where: Base-Base interactions energy: -320.039 where: short stacking energy: -118.895 Base-Backbone interact. energy: -0.505 local terms energy: -126.609451 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -31.504 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: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -469.595453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.595453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.936295 (E_RNA) where: Base-Base interactions energy: -347.009 where: short stacking energy: -128.996 Base-Backbone interact. energy: -0.006 local terms energy: -123.921038 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -34.991 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: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -454.706174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.706174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.824627 (E_RNA) where: Base-Base interactions energy: -335.921 where: short stacking energy: -127.589 Base-Backbone interact. energy: -0.450 local terms energy: -119.454001 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -30.485 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -586.959913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.959913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.136608 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.878 local terms energy: -162.928587 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -567.017340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.017340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.063964 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.001 local terms energy: -154.009274 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -559.672947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.672947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.204616 (E_RNA) where: Base-Base interactions energy: -407.276 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.215 local terms energy: -153.572811 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -531.437076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.437076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.815069 (E_RNA) where: Base-Base interactions energy: -390.827 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.869 local terms energy: -140.118929 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -524.058163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.058163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.461139 (E_RNA) where: Base-Base interactions energy: -385.739 where: short stacking energy: -142.864 Base-Backbone interact. energy: 0.848 local terms energy: -139.570144 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -549.772492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.772492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.062043 (E_RNA) where: Base-Base interactions energy: -393.523 where: short stacking energy: -148.833 Base-Backbone interact. energy: -0.250 local terms energy: -156.289582 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -44.674 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: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -500.965645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.965645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.206138 (E_RNA) where: Base-Base interactions energy: -359.530 where: short stacking energy: -134.457 Base-Backbone interact. energy: -0.927 local terms energy: -141.749222 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -36.681 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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -480.616968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.616968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.465190 (E_RNA) where: Base-Base interactions energy: -355.371 where: short stacking energy: -138.027 Base-Backbone interact. energy: 5.305 local terms energy: -131.897730 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -448.919199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.919199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.490139 (E_RNA) where: Base-Base interactions energy: -330.185 where: short stacking energy: -117.477 Base-Backbone interact. energy: 0.875 local terms energy: -122.180254 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -444.957157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.957157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.178576 (E_RNA) where: Base-Base interactions energy: -327.116 where: short stacking energy: -127.533 Base-Backbone interact. energy: 2.393 local terms energy: -126.455687 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -582.265343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.265343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.623999 (E_RNA) where: Base-Base interactions energy: -410.943 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.617 local terms energy: -171.063509 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -50.937 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: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -574.397048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.397048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.452937 (E_RNA) where: Base-Base interactions energy: -413.872 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.000 local terms energy: -160.580897 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -542.481865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.481865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.964719 (E_RNA) where: Base-Base interactions energy: -390.821 where: short stacking energy: -146.864 Base-Backbone interact. energy: 0.553 local terms energy: -152.696863 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -553.250438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.250438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.027805 (E_RNA) where: Base-Base interactions energy: -388.400 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.413 local terms energy: -165.564852 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.777 (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: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -536.029330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.029330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.422172 (E_RNA) where: Base-Base interactions energy: -387.561 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.192 local terms energy: -148.669975 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -511.252318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.252318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.407667 (E_RNA) where: Base-Base interactions energy: -372.704 where: short stacking energy: -143.465 Base-Backbone interact. energy: -2.335 local terms energy: -137.368788 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -36.301 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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -495.123970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.123970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.608952 (E_RNA) where: Base-Base interactions energy: -360.400 where: short stacking energy: -134.630 Base-Backbone interact. energy: 0.866 local terms energy: -140.789155 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -476.274726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.274726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.938285 (E_RNA) where: Base-Base interactions energy: -365.656 where: short stacking energy: -142.837 Base-Backbone interact. energy: -0.215 local terms energy: -111.067248 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -34.712 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: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -455.992495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.992495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.418428 (E_RNA) where: Base-Base interactions energy: -343.953 where: short stacking energy: -120.797 Base-Backbone interact. energy: 0.223 local terms energy: -117.688334 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -458.282113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.282113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.110311 (E_RNA) where: Base-Base interactions energy: -323.570 where: short stacking energy: -124.493 Base-Backbone interact. energy: -0.485 local terms energy: -136.055073 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -577.682005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.682005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.904226 (E_RNA) where: Base-Base interactions energy: -409.678 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.069 local terms energy: -168.156672 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -577.782926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.782926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.860143 (E_RNA) where: Base-Base interactions energy: -415.286 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.187 local terms energy: -162.387372 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -527.880237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.880237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.508766 (E_RNA) where: Base-Base interactions energy: -380.652 where: short stacking energy: -148.872 Base-Backbone interact. energy: -0.550 local terms energy: -147.306273 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -39.818 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: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -540.415292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.415292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.753672 (E_RNA) where: Base-Base interactions energy: -399.314 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.001 local terms energy: -141.438986 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -544.902077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.902077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.130572 (E_RNA) where: Base-Base interactions energy: -396.433 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.174 local terms energy: -148.523493 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -500.249007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.249007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.250027 (E_RNA) where: Base-Base interactions energy: -368.281 where: short stacking energy: -136.309 Base-Backbone interact. energy: -0.190 local terms energy: -132.779333 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -35.317 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: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -497.921510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.921510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.367458 (E_RNA) where: Base-Base interactions energy: -368.027 where: short stacking energy: -136.229 Base-Backbone interact. energy: 0.635 local terms energy: -130.974955 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -33.671 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: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -459.808664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.808664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.495780 (E_RNA) where: Base-Base interactions energy: -334.902 where: short stacking energy: -125.613 Base-Backbone interact. energy: 2.150 local terms energy: -128.743817 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -484.324970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.324970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.647036 (E_RNA) where: Base-Base interactions energy: -356.271 where: short stacking energy: -129.328 Base-Backbone interact. energy: -1.268 local terms energy: -127.107899 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -32.716 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: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -467.300794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.300794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.737637 (E_RNA) where: Base-Base interactions energy: -341.007 where: short stacking energy: -126.482 Base-Backbone interact. energy: 2.083 local terms energy: -129.813151 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -35.853 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: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -579.057044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.057044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.179674 (E_RNA) where: Base-Base interactions energy: -412.936 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.015 local terms energy: -166.227793 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -565.801801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.154713 (E_RNA) where: Base-Base interactions energy: -410.344 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.004 local terms energy: -155.806599 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -546.260189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.260189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.355597 (E_RNA) where: Base-Base interactions energy: -398.784 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.065 local terms energy: -147.506355 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -524.009943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.009943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.384212 (E_RNA) where: Base-Base interactions energy: -386.704 where: short stacking energy: -146.833 Base-Backbone interact. energy: 1.177 local terms energy: -138.857886 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -38.554 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: 406 Temperature: 1.100000 Total energy: -557.165759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.165759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.209355 (E_RNA) where: Base-Base interactions energy: -400.513 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.024 local terms energy: -156.672211 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -45.888 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: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -496.608865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.608865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.629802 (E_RNA) where: Base-Base interactions energy: -360.842 where: short stacking energy: -129.582 Base-Backbone interact. energy: -0.305 local terms energy: -136.483409 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -37.974 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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -504.262553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.262553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.754236 (E_RNA) where: Base-Base interactions energy: -384.272 where: short stacking energy: -144.739 Base-Backbone interact. energy: 2.389 local terms energy: -122.871413 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -36.924 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: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -470.825869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.825869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.610006 (E_RNA) where: Base-Base interactions energy: -351.457 where: short stacking energy: -128.271 Base-Backbone interact. energy: -1.057 local terms energy: -123.414080 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -454.798043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.798043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.153260 (E_RNA) where: Base-Base interactions energy: -334.393 where: short stacking energy: -121.779 Base-Backbone interact. energy: 2.493 local terms energy: -127.253084 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -464.064131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.064131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.529783 (E_RNA) where: Base-Base interactions energy: -347.922 where: short stacking energy: -138.024 Base-Backbone interact. energy: -0.093 local terms energy: -117.515636 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -38.726 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: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -583.127245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.127245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.241958 (E_RNA) where: Base-Base interactions energy: -420.823 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.032 local terms energy: -162.387484 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -51.882 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: 407 Temperature: 0.950000 Total energy: -572.641456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.641456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.768190 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.006 local terms energy: -165.753365 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -567.371678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.371678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.385384 (E_RNA) where: Base-Base interactions energy: -408.986 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.001 local terms energy: -159.049633 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -535.589756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.589756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.788596 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.052 local terms energy: -144.982293 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -519.442046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.442046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.001361 (E_RNA) where: Base-Base interactions energy: -377.242 where: short stacking energy: -145.578 Base-Backbone interact. energy: 0.123 local terms energy: -142.883106 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -36.141 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: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -516.396976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.396976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.892400 (E_RNA) where: Base-Base interactions energy: -375.580 where: short stacking energy: -138.893 Base-Backbone interact. energy: 1.469 local terms energy: -142.781916 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -36.828 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: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -518.636192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.636192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.167408 (E_RNA) where: Base-Base interactions energy: -386.335 where: short stacking energy: -152.375 Base-Backbone interact. energy: 0.629 local terms energy: -133.461199 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -41.536 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: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -468.172007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.172007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.819741 (E_RNA) where: Base-Base interactions energy: -338.795 where: short stacking energy: -124.883 Base-Backbone interact. energy: -1.473 local terms energy: -129.552639 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -456.932195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.932195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.048883 (E_RNA) where: Base-Base interactions energy: -333.873 where: short stacking energy: -128.127 Base-Backbone interact. energy: 1.136 local terms energy: -125.311978 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -465.452736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.452736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.147089 (E_RNA) where: Base-Base interactions energy: -340.414 where: short stacking energy: -121.610 Base-Backbone interact. energy: -0.554 local terms energy: -125.178926 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -574.337894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.337894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.406354 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.122 local terms energy: -156.860832 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -51.282 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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -575.257875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.257875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.334941 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.000 local terms energy: -164.148316 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -560.692686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.692686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.374434 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.055 local terms energy: -153.296441 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -49.406 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: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -547.605617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.605617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.832594 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.044 local terms energy: -146.845613 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -45.648 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: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -512.787262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.787262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.814654 (E_RNA) where: Base-Base interactions energy: -377.618 where: short stacking energy: -144.642 Base-Backbone interact. energy: -0.284 local terms energy: -134.912906 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -495.380314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.380314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.287899 (E_RNA) where: Base-Base interactions energy: -362.649 where: short stacking energy: -138.411 Base-Backbone interact. energy: -0.346 local terms energy: -134.292877 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 1.908 (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: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -464.498271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.498271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.034724 (E_RNA) where: Base-Base interactions energy: -331.295 where: short stacking energy: -120.049 Base-Backbone interact. energy: 0.833 local terms energy: -135.572012 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 1.536 (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: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -471.232763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.232763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.758746 (E_RNA) where: Base-Base interactions energy: -348.625 where: short stacking energy: -129.123 Base-Backbone interact. energy: 0.207 local terms energy: -123.340483 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -34.613 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: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -464.656248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.656248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.977729 (E_RNA) where: Base-Base interactions energy: -343.201 where: short stacking energy: -130.069 Base-Backbone interact. energy: -0.282 local terms energy: -123.494309 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -469.257553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.257553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.658485 (E_RNA) where: Base-Base interactions energy: -337.774 where: short stacking energy: -116.403 Base-Backbone interact. energy: -0.685 local terms energy: -132.198811 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -576.058689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.058689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.660402 (E_RNA) where: Base-Base interactions energy: -407.640 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.041 local terms energy: -168.979496 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -50.494 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: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -572.549980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.549980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.211303 (E_RNA) where: Base-Base interactions energy: -413.935 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.005 local terms energy: -159.271562 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -49.785 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: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -544.874582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.874582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.520542 (E_RNA) where: Base-Base interactions energy: -407.203 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.001 local terms energy: -138.316521 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -47.374 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: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -549.063412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.063412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.506724 (E_RNA) where: Base-Base interactions energy: -392.932 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.001 local terms energy: -156.573740 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -513.222840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.222840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.604048 (E_RNA) where: Base-Base interactions energy: -386.899 where: short stacking energy: -146.433 Base-Backbone interact. energy: 1.934 local terms energy: -128.639599 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -508.866382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.866382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.450676 (E_RNA) where: Base-Base interactions energy: -363.482 where: short stacking energy: -133.636 Base-Backbone interact. energy: 1.010 local terms energy: -146.977950 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -38.748 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: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -467.161136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.161136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.007288 (E_RNA) where: Base-Base interactions energy: -348.655 where: short stacking energy: -127.625 Base-Backbone interact. energy: -0.122 local terms energy: -119.230764 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -29.849 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: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -468.660684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.660684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.841753 (E_RNA) where: Base-Base interactions energy: -352.963 where: short stacking energy: -132.455 Base-Backbone interact. energy: 3.303 local terms energy: -122.181374 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 3.181 (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: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -457.710694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.710694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.375492 (E_RNA) where: Base-Base interactions energy: -333.743 where: short stacking energy: -124.546 Base-Backbone interact. energy: -0.541 local terms energy: -129.091403 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 5.665 (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: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -454.870171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.870171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.824713 (E_RNA) where: Base-Base interactions energy: -338.089 where: short stacking energy: -126.758 Base-Backbone interact. energy: -0.737 local terms energy: -119.999170 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 3.955 (S_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: 410 Temperature: 0.900000 Total energy: -571.298556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.298556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.816074 (E_RNA) where: Base-Base interactions energy: -410.720 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.085 local terms energy: -161.011118 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -570.100155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.100155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.487337 (E_RNA) where: Base-Base interactions energy: -406.576 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.238 local terms energy: -163.672990 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.615 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: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -556.869775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.869775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.000964 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.108 local terms energy: -147.646555 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -47.464 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: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -549.141547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.141547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.993829 (E_RNA) where: Base-Base interactions energy: -399.857 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.607 local terms energy: -149.530224 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -509.521694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.521694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.181769 (E_RNA) where: Base-Base interactions energy: -368.665 where: short stacking energy: -137.895 Base-Backbone interact. energy: -0.576 local terms energy: -140.940316 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -502.813429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.813429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.901818 (E_RNA) where: Base-Base interactions energy: -372.106 where: short stacking energy: -139.413 Base-Backbone interact. energy: -0.076 local terms energy: -131.720245 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -471.147257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.147257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.337536 (E_RNA) where: Base-Base interactions energy: -347.444 where: short stacking energy: -132.509 Base-Backbone interact. energy: 1.068 local terms energy: -125.961653 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -464.657899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.657899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.797703 (E_RNA) where: Base-Base interactions energy: -344.629 where: short stacking energy: -131.654 Base-Backbone interact. energy: -0.290 local terms energy: -120.878529 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -478.815867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.815867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.905619 (E_RNA) where: Base-Base interactions energy: -348.572 where: short stacking energy: -134.916 Base-Backbone interact. energy: -1.177 local terms energy: -132.157097 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -448.134133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.134133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.750028 (E_RNA) where: Base-Base interactions energy: -328.331 where: short stacking energy: -124.610 Base-Backbone interact. energy: 1.035 local terms energy: -124.068067 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -577.018511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.018511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.393967 (E_RNA) where: Base-Base interactions energy: -417.642 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.004 local terms energy: -159.747839 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.830 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: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -582.181592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.181592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.503765 (E_RNA) where: Base-Base interactions energy: -409.711 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.305 local terms energy: -172.539881 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -557.688001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.688001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.870665 (E_RNA) where: Base-Base interactions energy: -400.901 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.044 local terms energy: -156.925550 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -48.454 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: 411 Temperature: 1.050000 Total energy: -563.573836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.573836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.853194 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.001 local terms energy: -162.699230 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -50.363 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: 411 Temperature: 1.100000 Total energy: -518.058406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.058406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.568957 (E_RNA) where: Base-Base interactions energy: -378.480 where: short stacking energy: -136.802 Base-Backbone interact. energy: -1.297 local terms energy: -138.791484 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -472.533273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.533273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.419742 (E_RNA) where: Base-Base interactions energy: -355.655 where: short stacking energy: -130.561 Base-Backbone interact. energy: 0.697 local terms energy: -118.462247 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -486.134523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.134523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.736188 (E_RNA) where: Base-Base interactions energy: -358.149 where: short stacking energy: -138.310 Base-Backbone interact. energy: -1.753 local terms energy: -128.833769 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -485.015321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.015321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.496831 (E_RNA) where: Base-Base interactions energy: -352.144 where: short stacking energy: -126.773 Base-Backbone interact. energy: -0.983 local terms energy: -134.370404 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -445.154656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.154656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.027467 (E_RNA) where: Base-Base interactions energy: -327.304 where: short stacking energy: -114.983 Base-Backbone interact. energy: -0.580 local terms energy: -119.143322 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -34.189 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: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -458.990760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.990760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.222275 (E_RNA) where: Base-Base interactions energy: -333.052 where: short stacking energy: -124.622 Base-Backbone interact. energy: 0.439 local terms energy: -135.609613 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 9.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -572.983152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.983152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103748 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.017 local terms energy: -160.109064 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -49.318 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: 412 Temperature: 0.950000 Total energy: -571.003892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.003892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.239934 (E_RNA) where: Base-Base interactions energy: -413.984 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.001 local terms energy: -157.360690 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -568.388675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.388675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.772926 (E_RNA) where: Base-Base interactions energy: -405.021 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.003 local terms energy: -163.748462 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.124 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -546.009647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.009647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.178199 (E_RNA) where: Base-Base interactions energy: -404.095 where: short stacking energy: -157.374 Base-Backbone interact. energy: -0.131 local terms energy: -141.952470 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -505.449480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.449480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.840790 (E_RNA) where: Base-Base interactions energy: -369.809 where: short stacking energy: -138.119 Base-Backbone interact. energy: 0.173 local terms energy: -136.205013 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -508.839613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.839613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.390514 (E_RNA) where: Base-Base interactions energy: -372.774 where: short stacking energy: -145.477 Base-Backbone interact. energy: -0.303 local terms energy: -136.313245 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -476.933415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.933415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.023239 (E_RNA) where: Base-Base interactions energy: -351.033 where: short stacking energy: -133.651 Base-Backbone interact. energy: -0.446 local terms energy: -126.543922 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -35.037 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -479.048182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.048182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.831770 (E_RNA) where: Base-Base interactions energy: -352.241 where: short stacking energy: -131.126 Base-Backbone interact. energy: -0.409 local terms energy: -127.181477 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -471.246576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.246576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.048345 (E_RNA) where: Base-Base interactions energy: -350.384 where: short stacking energy: -128.844 Base-Backbone interact. energy: 6.118 local terms energy: -132.781971 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. 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: -427.557452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.557452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.649987 (E_RNA) where: Base-Base interactions energy: -316.466 where: short stacking energy: -118.903 Base-Backbone interact. energy: 0.032 local terms energy: -115.215948 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 4.093 (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: 413 Temperature: 0.900000 Total energy: -588.812828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.812828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.930996 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.001 local terms energy: -167.749967 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -572.500333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.500333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.977061 (E_RNA) where: Base-Base interactions energy: -406.059 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.006 local terms energy: -166.911815 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -50.206 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: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -567.359724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.359724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.817807 (E_RNA) where: Base-Base interactions energy: -410.860 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.307 local terms energy: -156.650997 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -550.496110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.122032 (E_RNA) where: Base-Base interactions energy: -399.196 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.125 local terms energy: -151.800817 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -44.460 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: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -513.616331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.616331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.204456 (E_RNA) where: Base-Base interactions energy: -377.590 where: short stacking energy: -143.245 Base-Backbone interact. energy: -1.613 local terms energy: -135.001186 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -32.662 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: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -498.070739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.070739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.154451 (E_RNA) where: Base-Base interactions energy: -367.259 where: short stacking energy: -133.989 Base-Backbone interact. energy: 2.830 local terms energy: -135.725142 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -36.128 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: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -475.963486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.963486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.667296 (E_RNA) where: Base-Base interactions energy: -343.663 where: short stacking energy: -125.645 Base-Backbone interact. energy: 3.052 local terms energy: -139.055358 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 3.704 (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: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -478.477489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.477489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.324883 (E_RNA) where: Base-Base interactions energy: -351.393 where: short stacking energy: -140.063 Base-Backbone interact. energy: -0.497 local terms energy: -130.435512 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 3.847 (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: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -473.163120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.163120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.987680 (E_RNA) where: Base-Base interactions energy: -349.563 where: short stacking energy: -130.148 Base-Backbone interact. energy: -0.194 local terms energy: -125.230756 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. 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: -442.593731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.593731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.069117 (E_RNA) where: Base-Base interactions energy: -331.817 where: short stacking energy: -128.372 Base-Backbone interact. energy: 1.514 local terms energy: -114.766060 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -29.565 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: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -582.930838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.930838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.986810 (E_RNA) where: Base-Base interactions energy: -417.101 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.001 local terms energy: -165.884355 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -563.313444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.313444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.540611 (E_RNA) where: Base-Base interactions energy: -407.887 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.050 local terms energy: -155.603723 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -46.913 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: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -557.318926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.318926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.975918 (E_RNA) where: Base-Base interactions energy: -401.835 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.006 local terms energy: -156.134279 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -48.466 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: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -553.236683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.236683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.492417 (E_RNA) where: Base-Base interactions energy: -400.645 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.001 local terms energy: -152.846588 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -519.536175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.536175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.820253 (E_RNA) where: Base-Base interactions energy: -392.808 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.253 local terms energy: -126.759278 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -35.599 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: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -509.453922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.453922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.206118 (E_RNA) where: Base-Base interactions energy: -375.038 where: short stacking energy: -139.901 Base-Backbone interact. energy: -0.588 local terms energy: -134.580563 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -34.901 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: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -494.116164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.116164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.842558 (E_RNA) where: Base-Base interactions energy: -354.722 where: short stacking energy: -136.479 Base-Backbone interact. energy: -0.396 local terms energy: -143.724766 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 4.726 (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: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -470.449185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.449185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.508225 (E_RNA) where: Base-Base interactions energy: -346.431 where: short stacking energy: -120.656 Base-Backbone interact. energy: 2.242 local terms energy: -128.319446 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 2.059 (S_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: 414 Temperature: 1.300000 Total energy: -462.803885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.803885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.723606 (E_RNA) where: Base-Base interactions energy: -347.838 where: short stacking energy: -128.525 Base-Backbone interact. energy: 2.538 local terms energy: -118.423874 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -33.234 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: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -455.620143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.620143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.206558 (E_RNA) where: Base-Base interactions energy: -337.813 where: short stacking energy: -122.507 Base-Backbone interact. energy: -0.107 local terms energy: -118.286567 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -31.739 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: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -582.425712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.513522 (E_RNA) where: Base-Base interactions energy: -425.611 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.001 local terms energy: -157.390692 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -573.107500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.107500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.328879 (E_RNA) where: Base-Base interactions energy: -414.858 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.008 local terms energy: -158.463054 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -51.614 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: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -563.133639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.133639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.201493 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.007 local terms energy: -150.755358 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -550.237317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.237317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.376411 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.158 local terms energy: -146.394009 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -513.423095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.423095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.763636 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -133.216 Base-Backbone interact. energy: -1.817 local terms energy: -141.773819 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -493.230073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.230073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.383065 (E_RNA) where: Base-Base interactions energy: -363.605 where: short stacking energy: -136.892 Base-Backbone interact. energy: -0.065 local terms energy: -134.712970 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 5.153 (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: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -504.343720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.343720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.852691 (E_RNA) where: Base-Base interactions energy: -375.308 where: short stacking energy: -141.675 Base-Backbone interact. energy: -0.379 local terms energy: -129.166459 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -497.756109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.756109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.150608 (E_RNA) where: Base-Base interactions energy: -373.402 where: short stacking energy: -137.007 Base-Backbone interact. energy: 1.238 local terms energy: -125.986872 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -485.973499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.973499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.402290 (E_RNA) where: Base-Base interactions energy: -355.854 where: short stacking energy: -135.877 Base-Backbone interact. energy: -0.054 local terms energy: -133.494920 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -448.589525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.589525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.743876 (E_RNA) where: Base-Base interactions energy: -331.919 where: short stacking energy: -129.011 Base-Backbone interact. energy: 0.490 local terms energy: -120.315066 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -35.196 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: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -578.883652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.883652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.082819 (E_RNA) where: Base-Base interactions energy: -415.301 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.013 local terms energy: -163.769294 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -48.904 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: 416 Temperature: 0.950000 Total energy: -574.365151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.365151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.549646 (E_RNA) where: Base-Base interactions energy: -409.937 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.001 local terms energy: -164.611825 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -48.844 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: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -561.076591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.076591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.223540 (E_RNA) where: Base-Base interactions energy: -405.527 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.171 local terms energy: -155.526153 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -47.690 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: 416 Temperature: 1.050000 Total energy: -548.956033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.956033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.207111 (E_RNA) where: Base-Base interactions energy: -395.056 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.270 local terms energy: -153.881306 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -47.877 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: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -525.359278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.359278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.055376 (E_RNA) where: Base-Base interactions energy: -381.168 where: short stacking energy: -144.297 Base-Backbone interact. energy: -0.278 local terms energy: -144.609640 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -488.642826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.642826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.909623 (E_RNA) where: Base-Base interactions energy: -364.780 where: short stacking energy: -135.315 Base-Backbone interact. energy: 0.569 local terms energy: -125.699062 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -33.581 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: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -481.332785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.332785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.288600 (E_RNA) where: Base-Base interactions energy: -339.301 where: short stacking energy: -126.030 Base-Backbone interact. energy: 6.424 local terms energy: -149.525585 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -480.579598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.579598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.020126 (E_RNA) where: Base-Base interactions energy: -357.850 where: short stacking energy: -129.515 Base-Backbone interact. energy: 0.742 local terms energy: -124.912018 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -464.161836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.161836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.172230 (E_RNA) where: Base-Base interactions energy: -333.309 where: short stacking energy: -124.151 Base-Backbone interact. energy: -0.286 local terms energy: -132.577705 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -457.746710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.746710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.865618 (E_RNA) where: Base-Base interactions energy: -339.687 where: short stacking energy: -125.109 Base-Backbone interact. energy: 0.816 local terms energy: -119.994997 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -34.417 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: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -574.087247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.087247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.291998 (E_RNA) where: Base-Base interactions energy: -410.927 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.005 local terms energy: -163.360216 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -575.862962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.862962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.906136 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.002 local terms energy: -161.102152 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -47.391 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: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -548.521968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.521968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.817156 (E_RNA) where: Base-Base interactions energy: -395.407 where: short stacking energy: -146.649 Base-Backbone interact. energy: -0.017 local terms energy: -153.393336 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -555.396341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.396341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.684444 (E_RNA) where: Base-Base interactions energy: -398.391 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.660 local terms energy: -157.243378 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -523.089278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.089278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.547204 (E_RNA) where: Base-Base interactions energy: -389.772 where: short stacking energy: -150.414 Base-Backbone interact. energy: -2.305 local terms energy: -131.469568 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -41.895 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: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -491.446290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.446290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.852203 (E_RNA) where: Base-Base interactions energy: -360.549 where: short stacking energy: -131.827 Base-Backbone interact. energy: -0.167 local terms energy: -133.639608 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -474.898884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.898884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.210024 (E_RNA) where: Base-Base interactions energy: -354.241 where: short stacking energy: -125.808 Base-Backbone interact. energy: -1.127 local terms energy: -121.404808 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -487.455442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.455442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.884939 (E_RNA) where: Base-Base interactions energy: -366.303 where: short stacking energy: -130.980 Base-Backbone interact. energy: 2.902 local terms energy: -124.483429 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -455.496548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.496548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.203713 (E_RNA) where: Base-Base interactions energy: -321.811 where: short stacking energy: -122.697 Base-Backbone interact. energy: 3.547 local terms energy: -140.940251 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -469.181435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.181435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.549989 (E_RNA) where: Base-Base interactions energy: -343.933 where: short stacking energy: -127.952 Base-Backbone interact. energy: -0.823 local terms energy: -124.793655 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -578.826116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.826116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.925957 (E_RNA) where: Base-Base interactions energy: -413.251 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.001 local terms energy: -165.673910 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -559.335941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.335941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.676658 (E_RNA) where: Base-Base interactions energy: -401.558 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.009 local terms energy: -158.109717 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -49.157 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -556.706859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.706859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.042460 (E_RNA) where: Base-Base interactions energy: -408.006 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.281 local terms energy: -148.756148 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -47.920 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: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -551.295265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.295265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.630798 (E_RNA) where: Base-Base interactions energy: -401.583 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.657 local terms energy: -149.391063 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -45.952 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: 418 Temperature: 1.100000 Total energy: -518.171881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.171881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.992434 (E_RNA) where: Base-Base interactions energy: -377.067 where: short stacking energy: -147.332 Base-Backbone interact. energy: 1.147 local terms energy: -143.072182 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -514.707918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.707918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.710305 (E_RNA) where: Base-Base interactions energy: -366.703 where: short stacking energy: -135.098 Base-Backbone interact. energy: 0.123 local terms energy: -149.130402 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -38.218 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: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -490.253228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.253228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.657909 (E_RNA) where: Base-Base interactions energy: -358.388 where: short stacking energy: -135.978 Base-Backbone interact. energy: -0.496 local terms energy: -132.774262 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -34.963 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: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -467.665332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.665332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.781195 (E_RNA) where: Base-Base interactions energy: -337.248 where: short stacking energy: -125.122 Base-Backbone interact. energy: 1.244 local terms energy: -133.777158 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -469.026532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.026532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.723498 (E_RNA) where: Base-Base interactions energy: -350.726 where: short stacking energy: -132.427 Base-Backbone interact. energy: -0.788 local terms energy: -118.209492 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -447.922394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.922394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.083436 (E_RNA) where: Base-Base interactions energy: -328.362 where: short stacking energy: -118.510 Base-Backbone interact. energy: -0.124 local terms energy: -122.597779 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -31.077 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: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -578.698620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.698620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.836503 (E_RNA) where: Base-Base interactions energy: -416.545 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.001 local terms energy: -162.290849 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -562.649187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.649187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.750829 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.001 local terms energy: -155.193055 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -46.379 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: 419 Temperature: 1.000000 Total energy: -562.572814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.572814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.868968 (E_RNA) where: Base-Base interactions energy: -411.561 where: short stacking energy: -163.404 Base-Backbone interact. energy: 0.011 local terms energy: -151.319257 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -49.783 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -543.909161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.909161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.828753 (E_RNA) where: Base-Base interactions energy: -391.822 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.086 local terms energy: -152.920897 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -513.890766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.890766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.248547 (E_RNA) where: Base-Base interactions energy: -379.508 where: short stacking energy: -147.187 Base-Backbone interact. energy: -0.577 local terms energy: -135.164005 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -514.881337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.881337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.316107 (E_RNA) where: Base-Base interactions energy: -376.339 where: short stacking energy: -140.223 Base-Backbone interact. energy: 0.165 local terms energy: -139.141464 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -477.547862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.547862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.849177 (E_RNA) where: Base-Base interactions energy: -357.402 where: short stacking energy: -129.138 Base-Backbone interact. energy: -1.255 local terms energy: -124.192245 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -487.884640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.884640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.006116 (E_RNA) where: Base-Base interactions energy: -351.998 where: short stacking energy: -138.023 Base-Backbone interact. energy: -0.575 local terms energy: -137.433326 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -459.287365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.287365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.098153 (E_RNA) where: Base-Base interactions energy: -338.834 where: short stacking energy: -130.518 Base-Backbone interact. energy: 0.709 local terms energy: -121.973817 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -30.240 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: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -434.672358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.672358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.560766 (E_RNA) where: Base-Base interactions energy: -321.514 where: short stacking energy: -117.844 Base-Backbone interact. energy: 5.518 local terms energy: -125.564918 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -578.672824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.672824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.762192 (E_RNA) where: Base-Base interactions energy: -412.201 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.002 local terms energy: -166.559471 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -572.936176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.936176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.252267 (E_RNA) where: Base-Base interactions energy: -409.036 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.001 local terms energy: -164.214613 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -48.332 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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -550.735243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.735243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.952790 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.042 local terms energy: -150.915210 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -50.524 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -554.147111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.147111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.728700 (E_RNA) where: Base-Base interactions energy: -402.081 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.010 local terms energy: -152.637592 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -48.561 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: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -523.252333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.252333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.590849 (E_RNA) where: Base-Base interactions energy: -385.344 where: short stacking energy: -148.003 Base-Backbone interact. energy: -0.020 local terms energy: -138.226960 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -485.488840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.488840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.306775 (E_RNA) where: Base-Base interactions energy: -354.476 where: short stacking energy: -128.301 Base-Backbone interact. energy: -0.770 local terms energy: -132.059937 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -35.586 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: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -490.726631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.726631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.767349 (E_RNA) where: Base-Base interactions energy: -351.375 where: short stacking energy: -131.828 Base-Backbone interact. energy: 0.758 local terms energy: -144.150775 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 4.041 (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: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -464.982291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.982291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.616033 (E_RNA) where: Base-Base interactions energy: -335.632 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.278 local terms energy: -130.706328 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -430.383980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.383980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.686426 (E_RNA) where: Base-Base interactions energy: -330.610 where: short stacking energy: -120.748 Base-Backbone interact. energy: 0.446 local terms energy: -101.522685 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -453.950068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.950068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.510861 (E_RNA) where: Base-Base interactions energy: -336.359 where: short stacking energy: -123.627 Base-Backbone interact. energy: -1.162 local terms energy: -117.990362 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -585.276680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.276680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.599263 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -173.064 Base-Backbone interact. energy: -0.000 local terms energy: -162.451963 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -49.272 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: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -571.960670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.960670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.207842 (E_RNA) where: Base-Base interactions energy: -411.608 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.001 local terms energy: -160.598772 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -538.770888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.770888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.152883 (E_RNA) where: Base-Base interactions energy: -390.348 where: short stacking energy: -149.684 Base-Backbone interact. energy: 1.027 local terms energy: -149.832390 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -39.843 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: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -557.858876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.858876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.187710 (E_RNA) where: Base-Base interactions energy: -397.939 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.014 local terms energy: -160.234043 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -508.331734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.331734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.595374 (E_RNA) where: Base-Base interactions energy: -378.708 where: short stacking energy: -143.227 Base-Backbone interact. energy: -0.208 local terms energy: -129.679305 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -39.364 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: 421 Temperature: 1.150000 Total energy: -502.724205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.724205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.344882 (E_RNA) where: Base-Base interactions energy: -378.403 where: short stacking energy: -139.290 Base-Backbone interact. energy: 0.084 local terms energy: -125.026033 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -32.353 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: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -487.926768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.926768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.238157 (E_RNA) where: Base-Base interactions energy: -367.162 where: short stacking energy: -140.830 Base-Backbone interact. energy: 6.271 local terms energy: -130.347131 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 3.311 (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: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -470.564143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.564143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.441280 (E_RNA) where: Base-Base interactions energy: -346.125 where: short stacking energy: -127.689 Base-Backbone interact. energy: 0.856 local terms energy: -126.172589 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -457.309185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.309185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.667009 (E_RNA) where: Base-Base interactions energy: -336.965 where: short stacking energy: -125.803 Base-Backbone interact. energy: 0.115 local terms energy: -123.816440 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 3.358 (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: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -451.165555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.165555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.593044 (E_RNA) where: Base-Base interactions energy: -338.012 where: short stacking energy: -127.719 Base-Backbone interact. energy: 0.388 local terms energy: -115.968741 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 2.427 (S_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: 422 Temperature: 0.900000 Total energy: -582.908151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.908151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395084 (E_RNA) where: Base-Base interactions energy: -413.287 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.710 local terms energy: -169.397504 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -51.901 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: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -574.894076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.894076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.141852 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.000 local terms energy: -160.859941 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -48.774 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: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -572.781074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.864651 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.042 local terms energy: -157.209883 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -539.449025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.449025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.723400 (E_RNA) where: Base-Base interactions energy: -392.979 where: short stacking energy: -148.042 Base-Backbone interact. energy: -0.751 local terms energy: -145.992794 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -514.820470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.820470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.446888 (E_RNA) where: Base-Base interactions energy: -381.356 where: short stacking energy: -137.961 Base-Backbone interact. energy: 3.278 local terms energy: -137.369679 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -480.985086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.985086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.715893 (E_RNA) where: Base-Base interactions energy: -358.120 where: short stacking energy: -137.018 Base-Backbone interact. energy: -0.826 local terms energy: -123.769800 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -34.619 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: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -499.653801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.653801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.078646 (E_RNA) where: Base-Base interactions energy: -366.920 where: short stacking energy: -138.507 Base-Backbone interact. energy: 2.701 local terms energy: -137.858882 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -39.657 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: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -441.048514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.048514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.407941 (E_RNA) where: Base-Base interactions energy: -322.961 where: short stacking energy: -117.143 Base-Backbone interact. energy: 2.272 local terms energy: -122.718182 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -31.652 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: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -453.875742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.875742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.823514 (E_RNA) where: Base-Base interactions energy: -331.124 where: short stacking energy: -122.492 Base-Backbone interact. energy: -0.133 local terms energy: -123.566745 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -456.209997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.209997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.567718 (E_RNA) where: Base-Base interactions energy: -334.226 where: short stacking energy: -123.195 Base-Backbone interact. energy: 0.144 local terms energy: -124.485974 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -34.566 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: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -574.575930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.575930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.669869 (E_RNA) where: Base-Base interactions energy: -410.843 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.001 local terms energy: -163.826486 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -46.663 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: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -566.236158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.236158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.807539 (E_RNA) where: Base-Base interactions energy: -403.360 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.160 local terms energy: -163.287659 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -49.095 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: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -563.777499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.777499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.846068 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.002 local terms energy: -151.463164 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -46.964 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: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -545.729604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.729604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.839916 (E_RNA) where: Base-Base interactions energy: -400.128 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.012 local terms energy: -145.700816 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -512.099476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.099476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.149472 (E_RNA) where: Base-Base interactions energy: -370.266 where: short stacking energy: -134.590 Base-Backbone interact. energy: -0.507 local terms energy: -142.376442 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -503.309787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.309787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.088139 (E_RNA) where: Base-Base interactions energy: -366.896 where: short stacking energy: -141.656 Base-Backbone interact. energy: -0.619 local terms energy: -136.573607 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -37.773 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: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -476.948474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.948474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.727902 (E_RNA) where: Base-Base interactions energy: -347.588 where: short stacking energy: -134.284 Base-Backbone interact. energy: -1.052 local terms energy: -133.088157 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 4.779 (S_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: 423 Temperature: 1.250000 Total energy: -464.539380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.539380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.933626 (E_RNA) where: Base-Base interactions energy: -339.839 where: short stacking energy: -131.628 Base-Backbone interact. energy: 0.932 local terms energy: -127.026798 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 1.394 (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: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -434.636717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.636717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.139422 (E_RNA) where: Base-Base interactions energy: -336.888 where: short stacking energy: -129.197 Base-Backbone interact. energy: 1.787 local terms energy: -102.037663 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -449.733318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.733318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.752188 (E_RNA) where: Base-Base interactions energy: -323.088 where: short stacking energy: -125.343 Base-Backbone interact. energy: -0.470 local terms energy: -130.193905 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -580.293541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.293541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.380269 (E_RNA) where: Base-Base interactions energy: -425.478 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.000 local terms energy: -154.902295 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -569.399328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.399328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.694609 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.005 local terms energy: -166.799194 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -50.238 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: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -565.329398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.329398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.956773 (E_RNA) where: Base-Base interactions energy: -407.771 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.003 local terms energy: -158.182904 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.716 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: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -548.512605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.512605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.746228 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.044 local terms energy: -152.594640 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -48.391 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: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -503.121987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.121987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.591018 (E_RNA) where: Base-Base interactions energy: -365.379 where: short stacking energy: -140.032 Base-Backbone interact. energy: -0.602 local terms energy: -138.609664 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -490.599501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.599501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.970929 (E_RNA) where: Base-Base interactions energy: -360.794 where: short stacking energy: -136.328 Base-Backbone interact. energy: 1.714 local terms energy: -135.891092 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -496.004534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.004534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.694161 (E_RNA) where: Base-Base interactions energy: -357.349 where: short stacking energy: -138.386 Base-Backbone interact. energy: -1.712 local terms energy: -139.531553 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -454.988500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.988500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.355870 (E_RNA) where: Base-Base interactions energy: -341.914 where: short stacking energy: -127.368 Base-Backbone interact. energy: -1.344 local terms energy: -113.098361 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -27.091 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: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -443.051784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.051784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.229189 (E_RNA) where: Base-Base interactions energy: -332.285 where: short stacking energy: -119.993 Base-Backbone interact. energy: 0.523 local terms energy: -114.467350 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 3.177 (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: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -438.795075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.795075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.265705 (E_RNA) where: Base-Base interactions energy: -335.185 where: short stacking energy: -119.360 Base-Backbone interact. energy: -0.305 local terms energy: -104.842901 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -584.932717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.932717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.048783 (E_RNA) where: Base-Base interactions energy: -419.472 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.170 local terms energy: -165.406871 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -48.908 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: 425 Temperature: 0.950000 Total energy: -574.374451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.374451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.495180 (E_RNA) where: Base-Base interactions energy: -412.524 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.018 local terms energy: -161.953224 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -50.083 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: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -559.893598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.893598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.256268 (E_RNA) where: Base-Base interactions energy: -406.404 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.002 local terms energy: -153.851159 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -49.530 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: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -552.477401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.477401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.545235 (E_RNA) where: Base-Base interactions energy: -394.360 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.028 local terms energy: -158.157418 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -519.685809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.685809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.156659 (E_RNA) where: Base-Base interactions energy: -378.816 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.208 local terms energy: -141.133277 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -41.398 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: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -501.093346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.093346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.464854 (E_RNA) where: Base-Base interactions energy: -368.265 where: short stacking energy: -131.551 Base-Backbone interact. energy: -1.129 local terms energy: -132.071464 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -33.478 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: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -477.270719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.270719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.360007 (E_RNA) where: Base-Base interactions energy: -353.978 where: short stacking energy: -135.662 Base-Backbone interact. energy: 2.139 local terms energy: -127.713563 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -465.463090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.463090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.546888 (E_RNA) where: Base-Base interactions energy: -345.309 where: short stacking energy: -133.362 Base-Backbone interact. energy: 1.151 local terms energy: -126.389195 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -458.194416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.194416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.388181 (E_RNA) where: Base-Base interactions energy: -336.644 where: short stacking energy: -129.401 Base-Backbone interact. energy: -0.308 local terms energy: -123.436038 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -463.254507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.254507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.838092 (E_RNA) where: Base-Base interactions energy: -348.925 where: short stacking energy: -131.404 Base-Backbone interact. energy: -0.059 local terms energy: -114.854118 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -30.121 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: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -578.294799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.294799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.480111 (E_RNA) where: Base-Base interactions energy: -413.352 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.240 local terms energy: -164.889084 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -578.548870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.548870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.774649 (E_RNA) where: Base-Base interactions energy: -408.649 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.211 local terms energy: -169.914230 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -50.457 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -563.760261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.760261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.153941 (E_RNA) where: Base-Base interactions energy: -408.287 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.002 local terms energy: -155.865162 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -46.278 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: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -549.298006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.298006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.550498 (E_RNA) where: Base-Base interactions energy: -400.640 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.343 local terms energy: -148.567569 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -48.796 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: 426 Temperature: 1.100000 Total energy: -520.497881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.497881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.834038 (E_RNA) where: Base-Base interactions energy: -381.462 where: short stacking energy: -145.667 Base-Backbone interact. energy: 1.293 local terms energy: -141.665329 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 1.336 (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: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -494.095378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.095378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.862470 (E_RNA) where: Base-Base interactions energy: -360.898 where: short stacking energy: -134.801 Base-Backbone interact. energy: -0.106 local terms energy: -133.859063 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -33.714 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: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -486.432620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.432620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.952898 (E_RNA) where: Base-Base interactions energy: -363.288 where: short stacking energy: -136.876 Base-Backbone interact. energy: 0.360 local terms energy: -129.025069 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 5.520 (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: 426 Temperature: 1.250000 Total energy: -464.195030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.195030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.846431 (E_RNA) where: Base-Base interactions energy: -346.632 where: short stacking energy: -132.383 Base-Backbone interact. energy: 2.649 local terms energy: -121.863199 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. 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: -450.975221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.975221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.004733 (E_RNA) where: Base-Base interactions energy: -321.764 where: short stacking energy: -117.037 Base-Backbone interact. energy: -1.600 local terms energy: -133.640947 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 6.030 (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: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -425.777211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.777211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.297339 (E_RNA) where: Base-Base interactions energy: -314.464 where: short stacking energy: -120.339 Base-Backbone interact. energy: 1.029 local terms energy: -118.862360 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -31.336 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -577.033328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.033328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.397873 (E_RNA) where: Base-Base interactions energy: -413.745 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.005 local terms energy: -163.648472 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -48.709 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: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -576.905790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.905790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.144435 (E_RNA) where: Base-Base interactions energy: -408.829 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.127 local terms energy: -168.188199 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -51.313 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -564.403280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.403280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.656389 (E_RNA) where: Base-Base interactions energy: -410.173 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.001 local terms energy: -154.482852 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -551.776176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.776176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.090365 (E_RNA) where: Base-Base interactions energy: -394.897 where: short stacking energy: -150.766 Base-Backbone interact. energy: -0.001 local terms energy: -157.192958 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -513.605187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.605187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.131661 (E_RNA) where: Base-Base interactions energy: -367.666 where: short stacking energy: -140.943 Base-Backbone interact. energy: -0.373 local terms energy: -146.092496 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -37.741 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: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -488.741152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.741152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.542213 (E_RNA) where: Base-Base interactions energy: -371.617 where: short stacking energy: -139.274 Base-Backbone interact. energy: 1.682 local terms energy: -126.312459 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -485.462579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.462579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.218675 (E_RNA) where: Base-Base interactions energy: -377.573 where: short stacking energy: -138.795 Base-Backbone interact. energy: -1.541 local terms energy: -107.104991 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -30.403 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: 427 Temperature: 1.250000 Total energy: -452.657049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.657049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.201392 (E_RNA) where: Base-Base interactions energy: -336.752 where: short stacking energy: -121.770 Base-Backbone interact. energy: 1.533 local terms energy: -122.982976 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 5.544 (S_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: 427 Temperature: 1.300000 Total energy: -455.840277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.840277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.083491 (E_RNA) where: Base-Base interactions energy: -341.735 where: short stacking energy: -125.561 Base-Backbone interact. energy: 0.709 local terms energy: -120.057398 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -428.772098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.772098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.292070 (E_RNA) where: Base-Base interactions energy: -324.103 where: short stacking energy: -121.595 Base-Backbone interact. energy: -0.420 local terms energy: -106.769227 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -582.234060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.234060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.537865 (E_RNA) where: Base-Base interactions energy: -418.266 where: short stacking energy: -161.265 Base-Backbone interact. energy: 0.994 local terms energy: -165.265322 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -574.254742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.254742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.738406 (E_RNA) where: Base-Base interactions energy: -414.339 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.002 local terms energy: -160.397549 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.571 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: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -571.321356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.321356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.582715 (E_RNA) where: Base-Base interactions energy: -409.978 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.010 local terms energy: -161.595186 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -559.787773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.787773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.020656 (E_RNA) where: Base-Base interactions energy: -405.604 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.001 local terms energy: -154.415492 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -528.476736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.476736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.960750 (E_RNA) where: Base-Base interactions energy: -377.482 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.765 local terms energy: -151.712992 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -43.392 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: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -487.128765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.128765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.121909 (E_RNA) where: Base-Base interactions energy: -360.490 where: short stacking energy: -137.832 Base-Backbone interact. energy: 0.445 local terms energy: -130.076844 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 2.993 (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: 428 Temperature: 1.200000 Total energy: -484.444277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.444277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.936844 (E_RNA) where: Base-Base interactions energy: -357.994 where: short stacking energy: -133.273 Base-Backbone interact. energy: -1.032 local terms energy: -126.911127 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -479.152039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.152039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.711722 (E_RNA) where: Base-Base interactions energy: -359.384 where: short stacking energy: -132.985 Base-Backbone interact. energy: 0.377 local terms energy: -120.703910 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -34.187 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: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -452.954414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.954414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.190310 (E_RNA) where: Base-Base interactions energy: -329.031 where: short stacking energy: -123.742 Base-Backbone interact. energy: -0.293 local terms energy: -124.866175 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -448.487105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.487105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.618929 (E_RNA) where: Base-Base interactions energy: -340.861 where: short stacking energy: -123.713 Base-Backbone interact. energy: 0.580 local terms energy: -109.337988 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -34.085 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: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -580.946235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.946235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.000296 (E_RNA) where: Base-Base interactions energy: -416.424 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.736 local terms energy: -163.840733 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -574.077788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.077788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.253310 (E_RNA) where: Base-Base interactions energy: -410.476 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.002 local terms energy: -163.775499 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -50.093 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: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -563.265942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.265942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.529847 (E_RNA) where: Base-Base interactions energy: -407.630 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.577 local terms energy: -155.323515 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -561.925863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.925863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.320115 (E_RNA) where: Base-Base interactions energy: -405.413 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.001 local terms energy: -156.906232 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -514.960354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.960354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.422533 (E_RNA) where: Base-Base interactions energy: -375.286 where: short stacking energy: -150.035 Base-Backbone interact. energy: -1.258 local terms energy: -139.996749 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 1.462 (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: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -508.705509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.705509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.071227 (E_RNA) where: Base-Base interactions energy: -371.945 where: short stacking energy: -137.473 Base-Backbone interact. energy: -0.399 local terms energy: -136.727149 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -36.296 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: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -481.410691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.410691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.624897 (E_RNA) where: Base-Base interactions energy: -354.595 where: short stacking energy: -127.906 Base-Backbone interact. energy: -0.350 local terms energy: -129.679084 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -468.520483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.520483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.068826 (E_RNA) where: Base-Base interactions energy: -348.519 where: short stacking energy: -129.868 Base-Backbone interact. energy: -0.045 local terms energy: -121.505039 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -27.913 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: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -460.744194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.744194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.699985 (E_RNA) where: Base-Base interactions energy: -335.350 where: short stacking energy: -124.074 Base-Backbone interact. energy: 2.101 local terms energy: -129.451159 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -449.646142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.646142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.034213 (E_RNA) where: Base-Base interactions energy: -336.294 where: short stacking energy: -125.682 Base-Backbone interact. energy: -0.902 local terms energy: -116.838937 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -588.308509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.308509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.558399 (E_RNA) where: Base-Base interactions energy: -416.990 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.001 local terms energy: -171.567293 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -51.312 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: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -568.507861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.507861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.860733 (E_RNA) where: Base-Base interactions energy: -412.848 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.002 local terms energy: -156.010716 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -563.749249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.749249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.855049 (E_RNA) where: Base-Base interactions energy: -403.470 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.007 local terms energy: -160.378399 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -551.558711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.558711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.105524 (E_RNA) where: Base-Base interactions energy: -402.005 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.469 local terms energy: -149.631219 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -514.836083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.836083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.481478 (E_RNA) where: Base-Base interactions energy: -376.650 where: short stacking energy: -139.958 Base-Backbone interact. energy: -0.339 local terms energy: -139.492901 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 1.645 (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: 430 Temperature: 1.150000 Total energy: -504.223620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.223620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.462461 (E_RNA) where: Base-Base interactions energy: -367.851 where: short stacking energy: -138.936 Base-Backbone interact. energy: -2.023 local terms energy: -134.588768 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -482.481528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.481528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.234980 (E_RNA) where: Base-Base interactions energy: -351.198 where: short stacking energy: -128.844 Base-Backbone interact. energy: -1.571 local terms energy: -133.465047 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 3.753 (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: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -452.946600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.946600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.339669 (E_RNA) where: Base-Base interactions energy: -341.427 where: short stacking energy: -130.013 Base-Backbone interact. energy: 2.700 local terms energy: -118.006796 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -430.424551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.424551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.848937 (E_RNA) where: Base-Base interactions energy: -319.431 where: short stacking energy: -115.501 Base-Backbone interact. energy: 0.377 local terms energy: -116.795051 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -29.771 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: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -442.623952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.623952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.200492 (E_RNA) where: Base-Base interactions energy: -330.669 where: short stacking energy: -125.772 Base-Backbone interact. energy: 0.006 local terms energy: -112.537980 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -28.293 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: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -582.179791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.179791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.344344 (E_RNA) where: Base-Base interactions energy: -418.200 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.026 local terms energy: -164.118641 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -50.816 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: 431 Temperature: 0.950000 Total energy: -567.445346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.445346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.538192 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.255 local terms energy: -160.262220 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -48.075 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: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -569.662386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.662386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.818653 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.063 local terms energy: -152.613611 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -553.625249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.625249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.212953 (E_RNA) where: Base-Base interactions energy: -400.182 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.000 local terms energy: -154.244436 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -512.878866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.878866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.703759 (E_RNA) where: Base-Base interactions energy: -358.919 where: short stacking energy: -132.853 Base-Backbone interact. energy: 0.344 local terms energy: -156.127942 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 1.825 (S_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: 431 Temperature: 1.150000 Total energy: -483.584979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.584979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.438079 (E_RNA) where: Base-Base interactions energy: -355.400 where: short stacking energy: -128.167 Base-Backbone interact. energy: -0.808 local terms energy: -129.230412 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -481.618388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.618388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.075281 (E_RNA) where: Base-Base interactions energy: -345.018 where: short stacking energy: -130.935 Base-Backbone interact. energy: -1.819 local terms energy: -138.238467 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -468.442345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.442345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.898486 (E_RNA) where: Base-Base interactions energy: -343.583 where: short stacking energy: -127.796 Base-Backbone interact. energy: -0.123 local terms energy: -125.758265 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -442.198960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.198960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.663191 (E_RNA) where: Base-Base interactions energy: -317.557 where: short stacking energy: -121.720 Base-Backbone interact. energy: -1.034 local terms energy: -127.071664 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -449.442128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.442128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.293617 (E_RNA) where: Base-Base interactions energy: -339.978 where: short stacking energy: -122.972 Base-Backbone interact. energy: -0.567 local terms energy: -110.748636 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -576.387112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.387112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483696 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.050 local terms energy: -153.067647 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -567.244227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.244227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.686712 (E_RNA) where: Base-Base interactions energy: -404.393 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.001 local terms energy: -165.768442 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -551.514708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.514708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.532992 (E_RNA) where: Base-Base interactions energy: -401.951 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.012 local terms energy: -150.569269 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -45.238 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: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -553.336291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.336291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.737339 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.962 local terms energy: -154.576597 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -499.767621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.767621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.734809 (E_RNA) where: Base-Base interactions energy: -379.045 where: short stacking energy: -145.640 Base-Backbone interact. energy: -0.107 local terms energy: -125.583155 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -497.880515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.880515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.369271 (E_RNA) where: Base-Base interactions energy: -369.766 where: short stacking energy: -134.629 Base-Backbone interact. energy: 3.592 local terms energy: -133.195272 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -36.000 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: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -496.696371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.696371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.165026 (E_RNA) where: Base-Base interactions energy: -370.465 where: short stacking energy: -137.472 Base-Backbone interact. energy: 0.940 local terms energy: -127.640368 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -466.794530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.794530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.588825 (E_RNA) where: Base-Base interactions energy: -352.573 where: short stacking energy: -129.025 Base-Backbone interact. energy: -0.484 local terms energy: -115.532235 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 1.794 (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: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -458.246126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.246126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.910333 (E_RNA) where: Base-Base interactions energy: -345.928 where: short stacking energy: -130.729 Base-Backbone interact. energy: 1.680 local terms energy: -116.551917 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -444.313675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.313675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.944450 (E_RNA) where: Base-Base interactions energy: -325.520 where: short stacking energy: -117.951 Base-Backbone interact. energy: -0.369 local terms energy: -126.055541 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -31.810 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: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -582.603372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.603372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.848812 (E_RNA) where: Base-Base interactions energy: -421.666 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.001 local terms energy: -161.362253 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -569.379845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.379845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.536953 (E_RNA) where: Base-Base interactions energy: -410.241 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.002 local terms energy: -159.294887 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -572.595050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.595050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.775821 (E_RNA) where: Base-Base interactions energy: -405.176 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.123 local terms energy: -167.476746 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -51.190 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: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -559.164509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.164509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.687439 (E_RNA) where: Base-Base interactions energy: -407.120 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.004 local terms energy: -152.563794 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -47.229 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: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -492.033856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.033856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.115427 (E_RNA) where: Base-Base interactions energy: -368.705 where: short stacking energy: -133.973 Base-Backbone interact. energy: 0.597 local terms energy: -130.007046 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -512.128327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.128327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.872073 (E_RNA) where: Base-Base interactions energy: -380.814 where: short stacking energy: -138.353 Base-Backbone interact. energy: 0.294 local terms energy: -132.721064 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -503.703373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.703373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.364736 (E_RNA) where: Base-Base interactions energy: -367.463 where: short stacking energy: -135.926 Base-Backbone interact. energy: -0.807 local terms energy: -136.094746 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -36.450 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: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -466.805429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.805429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.196191 (E_RNA) where: Base-Base interactions energy: -347.432 where: short stacking energy: -122.940 Base-Backbone interact. energy: 0.879 local terms energy: -120.642671 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -476.186785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.186785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.105759 (E_RNA) where: Base-Base interactions energy: -349.585 where: short stacking energy: -121.390 Base-Backbone interact. energy: 1.396 local terms energy: -130.916704 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -435.250768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.250768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.825165 (E_RNA) where: Base-Base interactions energy: -321.689 where: short stacking energy: -119.664 Base-Backbone interact. energy: 0.726 local terms energy: -119.861793 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -572.465127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.465127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.890385 (E_RNA) where: Base-Base interactions energy: -408.792 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.159 local terms energy: -163.939479 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -51.581 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: 434 Temperature: 0.950000 Total energy: -570.409593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.409593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.561615 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.000 local terms energy: -152.282731 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -568.708291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.708291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.872903 (E_RNA) where: Base-Base interactions energy: -415.086 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.469 local terms energy: -153.317698 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -561.527769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.527769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.649638 (E_RNA) where: Base-Base interactions energy: -404.736 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.000 local terms energy: -156.913508 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -514.188361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.188361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.737702 (E_RNA) where: Base-Base interactions energy: -376.259 where: short stacking energy: -137.364 Base-Backbone interact. energy: -0.771 local terms energy: -138.162933 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.549 (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: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -479.688634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.688634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.814745 (E_RNA) where: Base-Base interactions energy: -352.195 where: short stacking energy: -127.679 Base-Backbone interact. energy: -1.103 local terms energy: -131.516564 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -501.001558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.001558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.290243 (E_RNA) where: Base-Base interactions energy: -371.612 where: short stacking energy: -133.231 Base-Backbone interact. energy: -0.999 local terms energy: -128.699727 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -500.132456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.132456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.498748 (E_RNA) where: Base-Base interactions energy: -364.259 where: short stacking energy: -138.447 Base-Backbone interact. energy: 0.147 local terms energy: -137.386813 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -443.259425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.259425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.710884 (E_RNA) where: Base-Base interactions energy: -330.055 where: short stacking energy: -127.211 Base-Backbone interact. energy: -1.668 local terms energy: -116.926544 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.939 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -425.548217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.548217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.622457 (E_RNA) where: Base-Base interactions energy: -314.228 where: short stacking energy: -113.582 Base-Backbone interact. energy: 0.513 local terms energy: -116.907006 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -29.187 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -569.318000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.318000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.359648 (E_RNA) where: Base-Base interactions energy: -410.812 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.365 local terms energy: -158.182495 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -45.516 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: 435 Temperature: 0.950000 Total energy: -580.233127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.233127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447282 (E_RNA) where: Base-Base interactions energy: -419.999 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.002 local terms energy: -160.446796 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -561.109444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.109444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.314368 (E_RNA) where: Base-Base interactions energy: -405.624 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.009 local terms energy: -155.680972 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -47.716 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: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -555.258312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.258312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.366121 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.002 local terms energy: -149.049079 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -510.267709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.267709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.965773 (E_RNA) where: Base-Base interactions energy: -372.019 where: short stacking energy: -136.043 Base-Backbone interact. energy: -0.420 local terms energy: -138.526414 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -488.318154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.318154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.132980 (E_RNA) where: Base-Base interactions energy: -353.254 where: short stacking energy: -131.144 Base-Backbone interact. energy: -2.612 local terms energy: -133.346595 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -483.852600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.852600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.305163 (E_RNA) where: Base-Base interactions energy: -340.757 where: short stacking energy: -129.020 Base-Backbone interact. energy: -0.789 local terms energy: -145.759155 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -458.602659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.602659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.141416 (E_RNA) where: Base-Base interactions energy: -340.512 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.325 local terms energy: -119.305000 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -480.521917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.521917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.019665 (E_RNA) where: Base-Base interactions energy: -356.000 where: short stacking energy: -138.295 Base-Backbone interact. energy: 0.718 local terms energy: -125.815040 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -429.421882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.421882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.890057 (E_RNA) where: Base-Base interactions energy: -325.588 where: short stacking energy: -113.458 Base-Backbone interact. energy: -0.267 local terms energy: -107.035020 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -574.665855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.665855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.856689 (E_RNA) where: Base-Base interactions energy: -406.379 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.007 local terms energy: -168.515281 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -566.648987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.648987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.804257 (E_RNA) where: Base-Base interactions energy: -418.820 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.592 local terms energy: -147.445263 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -561.260595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.260595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.601124 (E_RNA) where: Base-Base interactions energy: -401.962 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.001 local terms energy: -159.637749 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -555.619588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.619588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.984980 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.003 local terms energy: -154.711739 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -502.357951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.357951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.830461 (E_RNA) where: Base-Base interactions energy: -355.067 where: short stacking energy: -134.379 Base-Backbone interact. energy: 0.936 local terms energy: -148.699165 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -503.913407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.913407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.194782 (E_RNA) where: Base-Base interactions energy: -372.526 where: short stacking energy: -130.504 Base-Backbone interact. energy: -1.026 local terms energy: -131.708560 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -469.821898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.821898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.730516 (E_RNA) where: Base-Base interactions energy: -342.921 where: short stacking energy: -125.702 Base-Backbone interact. energy: -1.084 local terms energy: -129.883929 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -476.234100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.234100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.995044 (E_RNA) where: Base-Base interactions energy: -347.339 where: short stacking energy: -133.191 Base-Backbone interact. energy: 0.278 local terms energy: -131.934422 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -472.236880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.236880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.494183 (E_RNA) where: Base-Base interactions energy: -349.935 where: short stacking energy: -123.114 Base-Backbone interact. energy: -0.224 local terms energy: -124.335455 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -31.491 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -448.649877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.649877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.807787 (E_RNA) where: Base-Base interactions energy: -341.190 where: short stacking energy: -125.414 Base-Backbone interact. energy: -0.884 local terms energy: -108.733458 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -577.662905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.662905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.688167 (E_RNA) where: Base-Base interactions energy: -416.005 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.040 local terms energy: -162.161020 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -576.155090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.155090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.447546 (E_RNA) where: Base-Base interactions energy: -410.296 where: short stacking energy: -168.538 Base-Backbone interact. energy: -1.012 local terms energy: -165.139480 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -51.643 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: 437 Temperature: 1.000000 Total energy: -565.802828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.802828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.971300 (E_RNA) where: Base-Base interactions energy: -404.619 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.000 local terms energy: -161.591861 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.168 (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: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -561.262149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.262149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.415433 (E_RNA) where: Base-Base interactions energy: -409.031 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.267 local terms energy: -152.117724 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -501.280259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.280259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.686342 (E_RNA) where: Base-Base interactions energy: -370.424 where: short stacking energy: -139.264 Base-Backbone interact. energy: 0.277 local terms energy: -131.539456 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -493.780686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.780686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.344751 (E_RNA) where: Base-Base interactions energy: -359.923 where: short stacking energy: -135.015 Base-Backbone interact. energy: -0.384 local terms energy: -134.037580 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -30.992 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: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -483.394888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.394888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.972873 (E_RNA) where: Base-Base interactions energy: -355.806 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.905 local terms energy: -131.004569 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.743 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -475.841400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.841400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.445544 (E_RNA) where: Base-Base interactions energy: -355.478 where: short stacking energy: -136.790 Base-Backbone interact. energy: 0.873 local terms energy: -127.839969 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 6.604 (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: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -458.887797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.887797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.463281 (E_RNA) where: Base-Base interactions energy: -351.007 where: short stacking energy: -125.696 Base-Backbone interact. energy: -0.680 local terms energy: -107.775997 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -30.357 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -449.013831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.013831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.708137 (E_RNA) where: Base-Base interactions energy: -339.824 where: short stacking energy: -121.195 Base-Backbone interact. energy: -0.310 local terms energy: -110.573733 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -581.412952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.538340 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.003 local terms energy: -165.325904 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -573.100813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.100813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.455660 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.349 local terms energy: -158.768367 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -51.366 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: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -560.991100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.991100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.270323 (E_RNA) where: Base-Base interactions energy: -407.654 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.001 local terms energy: -153.615592 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -548.941223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.941223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.136657 (E_RNA) where: Base-Base interactions energy: -395.736 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.125 local terms energy: -154.830217 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -511.932712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.932712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.756634 (E_RNA) where: Base-Base interactions energy: -374.014 where: short stacking energy: -144.043 Base-Backbone interact. energy: 2.405 local terms energy: -141.148161 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -39.236 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: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -488.808166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.808166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.573399 (E_RNA) where: Base-Base interactions energy: -364.281 where: short stacking energy: -137.412 Base-Backbone interact. energy: 2.007 local terms energy: -127.298569 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -35.768 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: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -493.810107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.810107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.338093 (E_RNA) where: Base-Base interactions energy: -372.740 where: short stacking energy: -141.295 Base-Backbone interact. energy: -0.162 local terms energy: -121.562355 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -475.708025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.708025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.002869 (E_RNA) where: Base-Base interactions energy: -347.251 where: short stacking energy: -132.094 Base-Backbone interact. energy: -1.659 local terms energy: -130.093521 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -462.188471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.188471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.211950 (E_RNA) where: Base-Base interactions energy: -338.626 where: short stacking energy: -124.134 Base-Backbone interact. energy: -0.576 local terms energy: -128.009552 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -448.206951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.206951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.678699 (E_RNA) where: Base-Base interactions energy: -328.459 where: short stacking energy: -116.112 Base-Backbone interact. energy: 1.796 local terms energy: -123.015186 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -32.601 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: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -579.715207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.715207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.790757 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.001 local terms energy: -173.629124 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -50.252 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: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -568.596286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.596286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.990608 (E_RNA) where: Base-Base interactions energy: -408.939 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.013 local terms energy: -160.038534 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -554.753668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.753668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.796999 (E_RNA) where: Base-Base interactions energy: -411.900 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.001 local terms energy: -142.896282 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.289 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: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -555.397621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.397621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.592027 (E_RNA) where: Base-Base interactions energy: -400.498 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.002 local terms energy: -155.872128 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -504.409511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.409511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.157627 (E_RNA) where: Base-Base interactions energy: -367.730 where: short stacking energy: -142.928 Base-Backbone interact. energy: 0.701 local terms energy: -139.128321 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -501.218566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.218566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.097182 (E_RNA) where: Base-Base interactions energy: -368.902 where: short stacking energy: -141.420 Base-Backbone interact. energy: -1.896 local terms energy: -132.336274 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -505.174485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.174485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.809371 (E_RNA) where: Base-Base interactions energy: -376.699 where: short stacking energy: -140.942 Base-Backbone interact. energy: 0.881 local terms energy: -130.991195 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -37.055 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: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -461.340214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.340214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.862927 (E_RNA) where: Base-Base interactions energy: -339.032 where: short stacking energy: -127.454 Base-Backbone interact. energy: -1.457 local terms energy: -124.373681 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -459.070826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.070826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.902000 (E_RNA) where: Base-Base interactions energy: -343.540 where: short stacking energy: -131.756 Base-Backbone interact. energy: 2.973 local terms energy: -120.334975 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -427.002052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.002052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.970341 (E_RNA) where: Base-Base interactions energy: -322.802 where: short stacking energy: -126.739 Base-Backbone interact. energy: -0.547 local terms energy: -111.621115 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 7.968 (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: 440 Temperature: 0.900000 Total energy: -570.085380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.085380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.295419 (E_RNA) where: Base-Base interactions energy: -412.301 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.243 local terms energy: -157.752017 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -575.775172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.775172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.102037 (E_RNA) where: Base-Base interactions energy: -411.424 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.013 local terms energy: -164.665274 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -47.621 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: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -571.616448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.679832 (E_RNA) where: Base-Base interactions energy: -416.334 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.001 local terms energy: -155.964198 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -558.025098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.025098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.206118 (E_RNA) where: Base-Base interactions energy: -403.585 where: short stacking energy: -158.798 Base-Backbone interact. energy: -1.136 local terms energy: -153.485125 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.068 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: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -503.460641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.460641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.341381 (E_RNA) where: Base-Base interactions energy: -376.267 where: short stacking energy: -139.822 Base-Backbone interact. energy: -0.323 local terms energy: -128.151970 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -504.553277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.553277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.412403 (E_RNA) where: Base-Base interactions energy: -366.269 where: short stacking energy: -135.545 Base-Backbone interact. energy: 0.081 local terms energy: -139.223517 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -500.504051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.504051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.880774 (E_RNA) where: Base-Base interactions energy: -370.598 where: short stacking energy: -142.202 Base-Backbone interact. energy: 1.182 local terms energy: -131.465188 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -35.014 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: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -467.872441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.872441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.169702 (E_RNA) where: Base-Base interactions energy: -342.273 where: short stacking energy: -138.000 Base-Backbone interact. energy: 1.408 local terms energy: -133.304592 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -460.560275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.560275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.864077 (E_RNA) where: Base-Base interactions energy: -340.151 where: short stacking energy: -126.542 Base-Backbone interact. energy: -1.393 local terms energy: -124.319964 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -450.460715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.460715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.023602 (E_RNA) where: Base-Base interactions energy: -333.327 where: short stacking energy: -134.067 Base-Backbone interact. energy: 2.452 local terms energy: -123.595234 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -570.907444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.907444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.452632 (E_RNA) where: Base-Base interactions energy: -406.206 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.386 local terms energy: -164.860979 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -566.071602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.071602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.526757 (E_RNA) where: Base-Base interactions energy: -407.667 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.283 local terms energy: -158.959874 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -566.132106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.132106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.271457 (E_RNA) where: Base-Base interactions energy: -410.270 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.015 local terms energy: -155.986056 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -556.839179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.839179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.080510 (E_RNA) where: Base-Base interactions energy: -408.441 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.003 local terms energy: -150.438832 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -490.822246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.822246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.549323 (E_RNA) where: Base-Base interactions energy: -349.899 where: short stacking energy: -134.787 Base-Backbone interact. energy: -0.591 local terms energy: -141.513423 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -510.693340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.693340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.024667 (E_RNA) where: Base-Base interactions energy: -374.366 where: short stacking energy: -141.354 Base-Backbone interact. energy: 1.681 local terms energy: -138.339631 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -481.457987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.457987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.676822 (E_RNA) where: Base-Base interactions energy: -347.492 where: short stacking energy: -131.021 Base-Backbone interact. energy: -0.407 local terms energy: -134.778320 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -467.730931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.730931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.026941 (E_RNA) where: Base-Base interactions energy: -343.207 where: short stacking energy: -130.565 Base-Backbone interact. energy: -0.471 local terms energy: -125.349536 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 1.296 (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: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -471.870071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.870071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.630334 (E_RNA) where: Base-Base interactions energy: -356.765 where: short stacking energy: -140.387 Base-Backbone interact. energy: 3.703 local terms energy: -121.568668 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 2.760 (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: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -450.491259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.491259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.581953 (E_RNA) where: Base-Base interactions energy: -331.603 where: short stacking energy: -122.330 Base-Backbone interact. energy: -0.730 local terms energy: -122.248709 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -570.026660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.026660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.350677 (E_RNA) where: Base-Base interactions energy: -406.527 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.007 local terms energy: -163.852448 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -572.598816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.598816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.762217 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.001 local terms energy: -158.176794 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.468 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -577.833488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.833488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.977575 (E_RNA) where: Base-Base interactions energy: -414.941 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.002 local terms energy: -163.034394 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -46.594 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: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -548.064512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.064512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.446659 (E_RNA) where: Base-Base interactions energy: -399.907 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.488 local terms energy: -148.641116 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -528.758694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.758694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.173669 (E_RNA) where: Base-Base interactions energy: -388.383 where: short stacking energy: -148.138 Base-Backbone interact. energy: -0.691 local terms energy: -140.100288 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -35.391 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: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -498.881803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.881803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.218249 (E_RNA) where: Base-Base interactions energy: -361.469 where: short stacking energy: -134.351 Base-Backbone interact. energy: 0.267 local terms energy: -139.017121 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 1.336 (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: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -495.291871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.291871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.441628 (E_RNA) where: Base-Base interactions energy: -369.067 where: short stacking energy: -138.086 Base-Backbone interact. energy: -0.408 local terms energy: -125.966757 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -37.748 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -464.231623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.231623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.407714 (E_RNA) where: Base-Base interactions energy: -348.705 where: short stacking energy: -131.219 Base-Backbone interact. energy: -0.790 local terms energy: -116.913110 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -452.833865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.833865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.204728 (E_RNA) where: Base-Base interactions energy: -336.151 where: short stacking energy: -122.847 Base-Backbone interact. energy: -0.350 local terms energy: -120.138944 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -452.511053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.511053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.089958 (E_RNA) where: Base-Base interactions energy: -342.662 where: short stacking energy: -126.775 Base-Backbone interact. energy: 1.573 local terms energy: -116.001180 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 4.579 (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: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -573.658657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.658657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.781062 (E_RNA) where: Base-Base interactions energy: -408.173 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.067 local terms energy: -165.577568 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -562.827963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.827963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.883434 (E_RNA) where: Base-Base interactions energy: -406.265 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.819 local terms energy: -155.798445 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -45.918 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: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -567.567495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.567495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.557732 (E_RNA) where: Base-Base interactions energy: -400.822 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.002 local terms energy: -167.733410 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -48.075 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: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -549.525225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.525225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.051329 (E_RNA) where: Base-Base interactions energy: -394.827 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.011 local terms energy: -155.213642 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -48.476 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: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -523.092770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.092770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.213079 (E_RNA) where: Base-Base interactions energy: -387.348 where: short stacking energy: -143.908 Base-Backbone interact. energy: 1.234 local terms energy: -137.528294 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -504.008779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.008779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.587880 (E_RNA) where: Base-Base interactions energy: -366.147 where: short stacking energy: -141.259 Base-Backbone interact. energy: -2.650 local terms energy: -135.790748 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -484.743342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.743342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.939908 (E_RNA) where: Base-Base interactions energy: -349.284 where: short stacking energy: -131.285 Base-Backbone interact. energy: -0.001 local terms energy: -138.655407 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -482.478012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.478012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.265953 (E_RNA) where: Base-Base interactions energy: -347.578 where: short stacking energy: -122.894 Base-Backbone interact. energy: -1.481 local terms energy: -134.206632 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -34.210 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: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -448.459885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.459885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.362053 (E_RNA) where: Base-Base interactions energy: -338.321 where: short stacking energy: -125.937 Base-Backbone interact. energy: -0.542 local terms energy: -114.498884 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -435.661174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.661174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.570742 (E_RNA) where: Base-Base interactions energy: -324.949 where: short stacking energy: -122.267 Base-Backbone interact. energy: -0.399 local terms energy: -115.222826 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -576.847884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.847884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.334416 (E_RNA) where: Base-Base interactions energy: -418.822 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.002 local terms energy: -158.510549 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -45.306 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: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -585.333484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.333484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.559491 (E_RNA) where: Base-Base interactions energy: -422.532 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.173 local terms energy: -162.854328 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.463 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: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -568.656198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.656198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013165 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.001 local terms energy: -156.460927 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -47.252 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: 444 Temperature: 1.050000 Total energy: -540.808408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.808408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.273331 (E_RNA) where: Base-Base interactions energy: -380.983 where: short stacking energy: -144.739 Base-Backbone interact. energy: -0.465 local terms energy: -159.824416 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -508.086971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.086971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.706174 (E_RNA) where: Base-Base interactions energy: -372.324 where: short stacking energy: -145.388 Base-Backbone interact. energy: 5.847 local terms energy: -142.229236 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -37.944 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: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -524.484780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.484780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.230565 (E_RNA) where: Base-Base interactions energy: -382.338 where: short stacking energy: -138.644 Base-Backbone interact. energy: -0.193 local terms energy: -142.700359 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -36.333 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: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -477.481820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.481820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.045271 (E_RNA) where: Base-Base interactions energy: -352.574 where: short stacking energy: -129.198 Base-Backbone interact. energy: 1.369 local terms energy: -127.081757 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -475.002830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.002830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.432881 (E_RNA) where: Base-Base interactions energy: -347.460 where: short stacking energy: -133.701 Base-Backbone interact. energy: 0.545 local terms energy: -130.518184 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -35.183 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: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -450.054588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.054588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.648814 (E_RNA) where: Base-Base interactions energy: -335.536 where: short stacking energy: -127.481 Base-Backbone interact. energy: 4.387 local terms energy: -124.500042 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -421.223336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.223336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.816088 (E_RNA) where: Base-Base interactions energy: -314.097 where: short stacking energy: -110.138 Base-Backbone interact. energy: 3.162 local terms energy: -112.197862 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -572.059674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.059674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.153059 (E_RNA) where: Base-Base interactions energy: -416.881 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.011 local terms energy: -155.260926 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -42.567 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: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -575.570029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.570029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.621192 (E_RNA) where: Base-Base interactions energy: -416.109 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.248 local terms energy: -159.264428 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -50.495 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: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -560.647434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.647434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.779961 (E_RNA) where: Base-Base interactions energy: -405.002 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.038 local terms energy: -155.740025 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -532.895020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.895020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.395700 (E_RNA) where: Base-Base interactions energy: -398.720 where: short stacking energy: -154.567 Base-Backbone interact. energy: 0.372 local terms energy: -135.047913 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -514.434023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.434023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.585940 (E_RNA) where: Base-Base interactions energy: -370.465 where: short stacking energy: -140.691 Base-Backbone interact. energy: 0.609 local terms energy: -146.729864 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -491.950487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.950487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.428725 (E_RNA) where: Base-Base interactions energy: -365.844 where: short stacking energy: -127.976 Base-Backbone interact. energy: -1.404 local terms energy: -125.765511 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -484.019082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.019082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.917365 (E_RNA) where: Base-Base interactions energy: -361.713 where: short stacking energy: -143.830 Base-Backbone interact. energy: 1.233 local terms energy: -124.437744 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -469.643014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.643014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.828522 (E_RNA) where: Base-Base interactions energy: -343.938 where: short stacking energy: -123.810 Base-Backbone interact. energy: -1.636 local terms energy: -126.254058 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -27.783 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: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -452.897567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.897567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.000145 (E_RNA) where: Base-Base interactions energy: -334.098 where: short stacking energy: -127.529 Base-Backbone interact. energy: -0.772 local terms energy: -122.129994 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 4.103 (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: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -436.334557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.334557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.000489 (E_RNA) where: Base-Base interactions energy: -321.968 where: short stacking energy: -114.042 Base-Backbone interact. energy: -0.015 local terms energy: -116.017299 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -28.602 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: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -582.168958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.168958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.350802 (E_RNA) where: Base-Base interactions energy: -414.612 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.532 local terms energy: -167.206933 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -569.607812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.607812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.905143 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.094 local terms energy: -160.098904 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -48.552 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: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -563.826805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.826805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.388238 (E_RNA) where: Base-Base interactions energy: -405.453 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.006 local terms energy: -158.929365 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -537.306802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.306802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.426666 (E_RNA) where: Base-Base interactions energy: -384.629 where: short stacking energy: -145.097 Base-Backbone interact. energy: -0.012 local terms energy: -153.295330 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -510.276713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.276713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.744633 (E_RNA) where: Base-Base interactions energy: -369.767 where: short stacking energy: -138.979 Base-Backbone interact. energy: -1.461 local terms energy: -139.880178 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -510.449412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.449412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.486635 (E_RNA) where: Base-Base interactions energy: -372.070 where: short stacking energy: -139.147 Base-Backbone interact. energy: -0.918 local terms energy: -139.863523 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -483.649505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.649505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.232043 (E_RNA) where: Base-Base interactions energy: -360.961 where: short stacking energy: -136.120 Base-Backbone interact. energy: 1.584 local terms energy: -126.302435 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -472.457179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.457179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.251693 (E_RNA) where: Base-Base interactions energy: -342.814 where: short stacking energy: -131.643 Base-Backbone interact. energy: -0.442 local terms energy: -135.996432 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -431.570172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.570172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.083628 (E_RNA) where: Base-Base interactions energy: -310.752 where: short stacking energy: -116.822 Base-Backbone interact. energy: -0.532 local terms energy: -123.799993 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 3.513 (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: 446 Temperature: 1.350000 Total energy: -460.649407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.649407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.320880 (E_RNA) where: Base-Base interactions energy: -348.881 where: short stacking energy: -116.815 Base-Backbone interact. energy: -1.092 local terms energy: -111.347378 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -34.573 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: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -582.027692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.027692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.142469 (E_RNA) where: Base-Base interactions energy: -422.380 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.002 local terms energy: -159.760497 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -564.753924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.753924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.837915 (E_RNA) where: Base-Base interactions energy: -406.475 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.123 local terms energy: -158.238978 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -47.657 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: 447 Temperature: 1.000000 Total energy: -563.475251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.475251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.670417 (E_RNA) where: Base-Base interactions energy: -403.135 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.004 local terms energy: -160.531448 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -513.699788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.699788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.006330 (E_RNA) where: Base-Base interactions energy: -368.532 where: short stacking energy: -146.087 Base-Backbone interact. energy: -1.674 local terms energy: -144.800203 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -39.643 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: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -539.100912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.100912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.585138 (E_RNA) where: Base-Base interactions energy: -398.012 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.038 local terms energy: -141.760681 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 0.484 (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: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -511.588814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.588814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.199842 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.732 local terms energy: -133.628955 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -476.279079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.279079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.641064 (E_RNA) where: Base-Base interactions energy: -350.456 where: short stacking energy: -132.796 Base-Backbone interact. energy: 0.831 local terms energy: -128.729499 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -465.203876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.203876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.991237 (E_RNA) where: Base-Base interactions energy: -336.949 where: short stacking energy: -125.583 Base-Backbone interact. energy: 3.535 local terms energy: -135.348711 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -449.206541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.206541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.721361 (E_RNA) where: Base-Base interactions energy: -335.312 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.349 local terms energy: -116.060927 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -27.867 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: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -439.851162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.851162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727520 (E_RNA) where: Base-Base interactions energy: -322.168 where: short stacking energy: -117.869 Base-Backbone interact. energy: -0.146 local terms energy: -120.412879 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 2.876 (S_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: 448 Temperature: 0.900000 Total energy: -577.469003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.469003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.901885 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.362 local terms energy: -161.490161 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -562.682301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.682301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.359611 (E_RNA) where: Base-Base interactions energy: -402.458 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.123 local terms energy: -160.778551 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -576.535343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.535343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.093664 (E_RNA) where: Base-Base interactions energy: -410.873 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.282 local terms energy: -165.938580 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -51.227 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: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -523.442357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.442357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.687362 (E_RNA) where: Base-Base interactions energy: -397.565 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.943 local terms energy: -125.178671 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -35.598 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: 448 Temperature: 1.100000 Total energy: -547.170060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.170060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.747283 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.178 local terms energy: -151.045421 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -500.280959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.280959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.552124 (E_RNA) where: Base-Base interactions energy: -363.444 where: short stacking energy: -129.236 Base-Backbone interact. energy: -0.359 local terms energy: -136.748719 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -31.282 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: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -472.683873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.683873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.046907 (E_RNA) where: Base-Base interactions energy: -351.944 where: short stacking energy: -130.873 Base-Backbone interact. energy: -0.573 local terms energy: -122.529723 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -34.850 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: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -459.065194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.065194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.247577 (E_RNA) where: Base-Base interactions energy: -334.937 where: short stacking energy: -117.180 Base-Backbone interact. energy: -0.643 local terms energy: -124.927224 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -449.883964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.883964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.673850 (E_RNA) where: Base-Base interactions energy: -328.144 where: short stacking energy: -116.628 Base-Backbone interact. energy: 0.838 local terms energy: -125.367471 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -434.106946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.106946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.426344 (E_RNA) where: Base-Base interactions energy: -323.768 where: short stacking energy: -128.202 Base-Backbone interact. energy: -0.651 local terms energy: -111.007921 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -579.787650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.787650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.928216 (E_RNA) where: Base-Base interactions energy: -412.469 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.025 local terms energy: -167.433629 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -52.572 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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -575.098914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.098914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.303434 (E_RNA) where: Base-Base interactions energy: -414.141 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.171 local terms energy: -160.991665 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -560.917782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.917782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.352951 (E_RNA) where: Base-Base interactions energy: -403.263 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.603 local terms energy: -157.486878 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -50.076 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: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -539.144879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.144879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.494375 (E_RNA) where: Base-Base interactions energy: -388.877 where: short stacking energy: -153.136 Base-Backbone interact. energy: 0.892 local terms energy: -151.509260 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -43.924 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: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -527.426195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.426195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.277008 (E_RNA) where: Base-Base interactions energy: -390.585 where: short stacking energy: -144.466 Base-Backbone interact. energy: 0.211 local terms energy: -137.903433 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -41.479 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: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -486.645363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.645363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.615432 (E_RNA) where: Base-Base interactions energy: -367.960 where: short stacking energy: -130.356 Base-Backbone interact. energy: 0.614 local terms energy: -120.269219 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -32.339 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: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -502.718352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.718352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.651311 (E_RNA) where: Base-Base interactions energy: -370.270 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.605 local terms energy: -132.777020 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -481.378287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.378287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.929394 (E_RNA) where: Base-Base interactions energy: -356.333 where: short stacking energy: -129.107 Base-Backbone interact. energy: 3.645 local terms energy: -130.240607 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -454.565761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.565761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.826886 (E_RNA) where: Base-Base interactions energy: -336.654 where: short stacking energy: -121.142 Base-Backbone interact. energy: 1.994 local terms energy: -122.166832 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -463.817663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.817663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.643692 (E_RNA) where: Base-Base interactions energy: -330.760 where: short stacking energy: -122.591 Base-Backbone interact. energy: -0.056 local terms energy: -140.827179 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -581.180011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.180011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.248823 (E_RNA) where: Base-Base interactions energy: -421.806 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.004 local terms energy: -159.438559 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -50.486 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: 450 Temperature: 0.950000 Total energy: -580.358967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.358967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.454971 (E_RNA) where: Base-Base interactions energy: -420.461 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.010 local terms energy: -159.984435 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.547 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: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -561.079656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.079656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.348219 (E_RNA) where: Base-Base interactions energy: -405.835 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.045 local terms energy: -155.468150 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -47.977 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: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -546.185984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.185984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.351538 (E_RNA) where: Base-Base interactions energy: -391.264 where: short stacking energy: -147.866 Base-Backbone interact. energy: 1.156 local terms energy: -156.456197 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -491.669797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.669797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.957345 (E_RNA) where: Base-Base interactions energy: -362.782 where: short stacking energy: -134.351 Base-Backbone interact. energy: -1.107 local terms energy: -128.068930 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -501.656712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.656712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.342706 (E_RNA) where: Base-Base interactions energy: -377.813 where: short stacking energy: -146.874 Base-Backbone interact. energy: -1.476 local terms energy: -125.556568 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -514.846728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.846728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.382178 (E_RNA) where: Base-Base interactions energy: -377.289 where: short stacking energy: -137.668 Base-Backbone interact. energy: -0.179 local terms energy: -137.914489 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -487.730952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.730952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.431567 (E_RNA) where: Base-Base interactions energy: -355.248 where: short stacking energy: -132.027 Base-Backbone interact. energy: -0.315 local terms energy: -133.868730 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -457.601053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.601053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.529566 (E_RNA) where: Base-Base interactions energy: -339.911 where: short stacking energy: -121.834 Base-Backbone interact. energy: 1.173 local terms energy: -125.791822 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -438.167734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.167734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.194486 (E_RNA) where: Base-Base interactions energy: -321.062 where: short stacking energy: -120.219 Base-Backbone interact. energy: -0.508 local terms energy: -117.624252 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 1.027 (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: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -574.532051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.532051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.774516 (E_RNA) where: Base-Base interactions energy: -414.542 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.122 local terms energy: -160.109907 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -574.319333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.319333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.472744 (E_RNA) where: Base-Base interactions energy: -409.298 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.001 local terms energy: -165.173756 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.308 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: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -555.724156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.724156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.995794 (E_RNA) where: Base-Base interactions energy: -409.357 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.059 local terms energy: -146.579563 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -50.122 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: 451 Temperature: 1.050000 Total energy: -540.377001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.377001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.666011 (E_RNA) where: Base-Base interactions energy: -402.179 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.179 local terms energy: -138.308819 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -487.393219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.393219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.403538 (E_RNA) where: Base-Base interactions energy: -362.688 where: short stacking energy: -125.294 Base-Backbone interact. energy: 2.252 local terms energy: -128.967801 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -515.198062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.198062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.078796 (E_RNA) where: Base-Base interactions energy: -376.042 where: short stacking energy: -147.953 Base-Backbone interact. energy: -0.857 local terms energy: -139.180139 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -491.998688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.998688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.532811 (E_RNA) where: Base-Base interactions energy: -359.784 where: short stacking energy: -133.695 Base-Backbone interact. energy: 0.932 local terms energy: -135.633047 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -483.239929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.239929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.132548 (E_RNA) where: Base-Base interactions energy: -347.841 where: short stacking energy: -132.243 Base-Backbone interact. energy: 1.585 local terms energy: -138.876437 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 1.893 (S_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: 451 Temperature: 1.300000 Total energy: -459.953279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.953279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.694483 (E_RNA) where: Base-Base interactions energy: -339.010 where: short stacking energy: -128.822 Base-Backbone interact. energy: -0.870 local terms energy: -121.814323 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -29.995 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: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -418.072768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.072768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.955411 (E_RNA) where: Base-Base interactions energy: -315.899 where: short stacking energy: -119.366 Base-Backbone interact. energy: -0.141 local terms energy: -104.914908 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 2.883 (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: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -580.645600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.645600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.893830 (E_RNA) where: Base-Base interactions energy: -418.066 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.151 local terms energy: -162.677207 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -568.162008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.162008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.453649 (E_RNA) where: Base-Base interactions energy: -406.339 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.001 local terms energy: -162.113761 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -48.454 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: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -563.606235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.606235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.783370 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.003 local terms energy: -154.521399 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.695 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: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -552.445466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.445466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.641850 (E_RNA) where: Base-Base interactions energy: -395.680 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.041 local terms energy: -156.921083 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -46.151 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: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -522.579515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.579515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.376087 (E_RNA) where: Base-Base interactions energy: -380.362 where: short stacking energy: -140.267 Base-Backbone interact. energy: -1.077 local terms energy: -141.937198 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -38.073 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: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -481.049601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.049601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.865599 (E_RNA) where: Base-Base interactions energy: -342.347 where: short stacking energy: -120.769 Base-Backbone interact. energy: 0.666 local terms energy: -141.185143 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -30.249 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: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -510.654925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.654925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.063659 (E_RNA) where: Base-Base interactions energy: -372.858 where: short stacking energy: -131.804 Base-Backbone interact. energy: 2.263 local terms energy: -140.591438 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -474.961288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.961288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.475546 (E_RNA) where: Base-Base interactions energy: -347.806 where: short stacking energy: -130.043 Base-Backbone interact. energy: -1.272 local terms energy: -126.397764 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -32.663 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -448.716809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.716809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.217000 (E_RNA) where: Base-Base interactions energy: -332.705 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.244 local terms energy: -119.267878 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 3.500 (S_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: 452 Temperature: 1.350000 Total energy: -425.458998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.458998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.222048 (E_RNA) where: Base-Base interactions energy: -307.846 where: short stacking energy: -109.261 Base-Backbone interact. energy: -0.001 local terms energy: -123.911280 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -576.689339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.689339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.780995 (E_RNA) where: Base-Base interactions energy: -413.211 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.596 local terms energy: -162.973694 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -562.253484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.253484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.909246 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.273 local terms energy: -160.026068 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.619 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: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -562.033708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.033708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.367453 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.003 local terms energy: -150.872007 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -550.758331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.758331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.937667 (E_RNA) where: Base-Base interactions energy: -400.526 where: short stacking energy: -159.325 Base-Backbone interact. energy: -0.001 local terms energy: -150.410712 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.119 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: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -497.194071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.194071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.439022 (E_RNA) where: Base-Base interactions energy: -365.713 where: short stacking energy: -134.225 Base-Backbone interact. energy: -0.215 local terms energy: -131.511389 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -30.922 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: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -504.230138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.230138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.628162 (E_RNA) where: Base-Base interactions energy: -377.129 where: short stacking energy: -143.344 Base-Backbone interact. energy: -0.555 local terms energy: -126.944125 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -475.948133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.948133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.017748 (E_RNA) where: Base-Base interactions energy: -350.178 where: short stacking energy: -121.329 Base-Backbone interact. energy: -0.656 local terms energy: -126.184225 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -30.976 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: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -480.023288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.023288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.211676 (E_RNA) where: Base-Base interactions energy: -348.529 where: short stacking energy: -132.975 Base-Backbone interact. energy: 0.028 local terms energy: -132.710639 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -39.790 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: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -462.247660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.247660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.343063 (E_RNA) where: Base-Base interactions energy: -338.728 where: short stacking energy: -127.574 Base-Backbone interact. energy: 0.322 local terms energy: -126.937121 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -432.876337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.876337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.393841 (E_RNA) where: Base-Base interactions energy: -323.469 where: short stacking energy: -120.585 Base-Backbone interact. energy: 5.776 local terms energy: -116.700523 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -32.605 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: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -587.305604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.305604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.463301 (E_RNA) where: Base-Base interactions energy: -425.183 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.041 local terms energy: -162.238643 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -570.788041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.788041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.963958 (E_RNA) where: Base-Base interactions energy: -411.462 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.002 local terms energy: -159.500119 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -45.261 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: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -570.175972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.175972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.550026 (E_RNA) where: Base-Base interactions energy: -415.233 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.239 local terms energy: -155.078052 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -49.653 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: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -556.132719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.132719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.496143 (E_RNA) where: Base-Base interactions energy: -400.900 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.008 local terms energy: -155.587539 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -529.032947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.032947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.466370 (E_RNA) where: Base-Base interactions energy: -388.912 where: short stacking energy: -149.571 Base-Backbone interact. energy: 0.315 local terms energy: -140.869015 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -39.105 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: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -511.841835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.841835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.209276 (E_RNA) where: Base-Base interactions energy: -362.561 where: short stacking energy: -130.136 Base-Backbone interact. energy: 1.231 local terms energy: -151.878975 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -38.927 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: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -508.425474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.425474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.761688 (E_RNA) where: Base-Base interactions energy: -366.894 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.883 local terms energy: -141.984279 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -471.131000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.131000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.406890 (E_RNA) where: Base-Base interactions energy: -349.861 where: short stacking energy: -130.373 Base-Backbone interact. energy: -0.569 local terms energy: -122.486783 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -467.807627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.807627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.363833 (E_RNA) where: Base-Base interactions energy: -346.628 where: short stacking energy: -133.522 Base-Backbone interact. energy: 2.625 local terms energy: -125.360777 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 1.556 (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: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -440.633836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.633836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.201923 (E_RNA) where: Base-Base interactions energy: -319.061 where: short stacking energy: -121.537 Base-Backbone interact. energy: 1.774 local terms energy: -129.914246 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 6.568 (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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -581.538343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.538343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995153 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.002 local terms energy: -169.669970 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -48.711 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: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -571.781979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.781979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.868435 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -167.262 Base-Backbone interact. energy: 0.200 local terms energy: -152.112810 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -566.693836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.693836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.990057 (E_RNA) where: Base-Base interactions energy: -400.924 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.003 local terms energy: -166.063076 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -50.661 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: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -528.719647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.719647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.029870 (E_RNA) where: Base-Base interactions energy: -391.737 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.242 local terms energy: -137.051223 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -37.859 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: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -554.658484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.658484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.930505 (E_RNA) where: Base-Base interactions energy: -403.433 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.117 local terms energy: -151.379889 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -512.903673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.903673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.440242 (E_RNA) where: Base-Base interactions energy: -377.264 where: short stacking energy: -140.926 Base-Backbone interact. energy: -0.398 local terms energy: -135.777332 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -36.632 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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -492.420945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.420945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.163732 (E_RNA) where: Base-Base interactions energy: -353.237 where: short stacking energy: -128.728 Base-Backbone interact. energy: -0.427 local terms energy: -139.500100 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -475.807390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.807390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.111973 (E_RNA) where: Base-Base interactions energy: -345.144 where: short stacking energy: -132.744 Base-Backbone interact. energy: -0.244 local terms energy: -132.723896 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -460.258655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.258655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.091164 (E_RNA) where: Base-Base interactions energy: -338.131 where: short stacking energy: -125.508 Base-Backbone interact. energy: -0.157 local terms energy: -127.803287 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -452.845226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.845226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.254521 (E_RNA) where: Base-Base interactions energy: -325.552 where: short stacking energy: -116.382 Base-Backbone interact. energy: 0.088 local terms energy: -131.790690 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -573.177727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.177727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.393038 (E_RNA) where: Base-Base interactions energy: -413.322 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.006 local terms energy: -160.409763 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.215 (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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -575.154261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.154261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.279089 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.637 local terms energy: -155.624073 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -558.267522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.267522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.515626 (E_RNA) where: Base-Base interactions energy: -413.305 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.008 local terms energy: -145.202724 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -514.084643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.084643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.359733 (E_RNA) where: Base-Base interactions energy: -377.490 where: short stacking energy: -143.086 Base-Backbone interact. energy: 3.540 local terms energy: -140.837330 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -552.554969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.554969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.894285 (E_RNA) where: Base-Base interactions energy: -407.905 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.055 local terms energy: -144.934860 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -489.251844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.251844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.887902 (E_RNA) where: Base-Base interactions energy: -367.215 where: short stacking energy: -135.884 Base-Backbone interact. energy: -1.900 local terms energy: -120.772579 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -476.234840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.234840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.035703 (E_RNA) where: Base-Base interactions energy: -354.152 where: short stacking energy: -140.702 Base-Backbone interact. energy: -0.148 local terms energy: -124.616223 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -495.373417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.373417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.134778 (E_RNA) where: Base-Base interactions energy: -369.255 where: short stacking energy: -126.872 Base-Backbone interact. energy: 3.557 local terms energy: -130.436329 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -452.112621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.112621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.998206 (E_RNA) where: Base-Base interactions energy: -327.268 where: short stacking energy: -116.479 Base-Backbone interact. energy: -0.772 local terms energy: -126.184797 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -437.638208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.638208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.713121 (E_RNA) where: Base-Base interactions energy: -323.554 where: short stacking energy: -118.224 Base-Backbone interact. energy: 0.291 local terms energy: -117.449876 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -572.144946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.144946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.535607 (E_RNA) where: Base-Base interactions energy: -408.988 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.577 local terms energy: -162.970913 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -572.435709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.435709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.189039 (E_RNA) where: Base-Base interactions energy: -412.672 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.001 local terms energy: -160.516048 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -50.351 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: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -563.792510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.792510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.192271 (E_RNA) where: Base-Base interactions energy: -401.675 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.001 local terms energy: -162.516428 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -50.260 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: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -547.852910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.852910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.157998 (E_RNA) where: Base-Base interactions energy: -394.220 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.320 local terms energy: -153.617071 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -47.813 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: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -512.368087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.368087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.847047 (E_RNA) where: Base-Base interactions energy: -386.042 where: short stacking energy: -144.831 Base-Backbone interact. energy: 0.147 local terms energy: -128.456744 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -506.512359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.512359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.382628 (E_RNA) where: Base-Base interactions energy: -378.246 where: short stacking energy: -141.473 Base-Backbone interact. energy: 0.767 local terms energy: -129.902815 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -36.635 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: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -469.473176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.473176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.774311 (E_RNA) where: Base-Base interactions energy: -346.426 where: short stacking energy: -123.394 Base-Backbone interact. energy: -0.435 local terms energy: -123.913393 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -468.621418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.621418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.430372 (E_RNA) where: Base-Base interactions energy: -344.286 where: short stacking energy: -130.044 Base-Backbone interact. energy: -0.580 local terms energy: -127.121213 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -488.997873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.997873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.816060 (E_RNA) where: Base-Base interactions energy: -363.916 where: short stacking energy: -131.700 Base-Backbone interact. energy: 1.672 local terms energy: -127.571716 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -446.262283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.262283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.478208 (E_RNA) where: Base-Base interactions energy: -321.303 where: short stacking energy: -124.399 Base-Backbone interact. energy: -0.362 local terms energy: -126.813250 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -566.105218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.105218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.353465 (E_RNA) where: Base-Base interactions energy: -412.142 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.002 local terms energy: -158.057992 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.849 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -576.634776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.634776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.799078 (E_RNA) where: Base-Base interactions energy: -411.706 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.027 local terms energy: -165.903216 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -547.824689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.824689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.845773 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.007 local terms energy: -143.774933 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -549.459354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.459354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.733598 (E_RNA) where: Base-Base interactions energy: -399.847 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.545 local terms energy: -149.341980 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -525.984661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.984661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.427581 (E_RNA) where: Base-Base interactions energy: -385.604 where: short stacking energy: -147.538 Base-Backbone interact. energy: 3.762 local terms energy: -144.585619 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -37.412 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: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -499.149423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.149423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.355068 (E_RNA) where: Base-Base interactions energy: -372.519 where: short stacking energy: -137.373 Base-Backbone interact. energy: -0.604 local terms energy: -126.232096 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -32.773 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: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -470.218990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.218990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.581654 (E_RNA) where: Base-Base interactions energy: -337.372 where: short stacking energy: -120.419 Base-Backbone interact. energy: -0.290 local terms energy: -134.920253 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -34.969 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: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -461.208912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.208912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.664834 (E_RNA) where: Base-Base interactions energy: -344.218 where: short stacking energy: -128.429 Base-Backbone interact. energy: 1.298 local terms energy: -118.744219 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -34.266 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: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -437.742423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.742423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.903520 (E_RNA) where: Base-Base interactions energy: -333.227 where: short stacking energy: -121.455 Base-Backbone interact. energy: -0.387 local terms energy: -109.289289 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -460.639042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.639042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.034029 (E_RNA) where: Base-Base interactions energy: -340.575 where: short stacking energy: -124.610 Base-Backbone interact. energy: -0.659 local terms energy: -119.800116 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -35.180 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: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -566.671385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.671385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.768503 (E_RNA) where: Base-Base interactions energy: -404.848 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.240 local terms energy: -161.681389 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -555.043598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.043598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.328871 (E_RNA) where: Base-Base interactions energy: -404.493 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.017 local terms energy: -150.819492 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -47.102 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -559.453570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.453570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.681375 (E_RNA) where: Base-Base interactions energy: -407.736 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.004 local terms energy: -151.941760 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -49.481 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: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -536.423268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.423268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.170820 (E_RNA) where: Base-Base interactions energy: -398.148 where: short stacking energy: -149.459 Base-Backbone interact. energy: -0.580 local terms energy: -138.442538 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -545.093025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.093025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.248266 (E_RNA) where: Base-Base interactions energy: -396.200 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.003 local terms energy: -149.045580 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -486.291614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.291614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.820782 (E_RNA) where: Base-Base interactions energy: -352.383 where: short stacking energy: -126.178 Base-Backbone interact. energy: -0.789 local terms energy: -133.647987 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -35.430 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: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -496.793842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.793842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.489713 (E_RNA) where: Base-Base interactions energy: -353.466 where: short stacking energy: -129.686 Base-Backbone interact. energy: -1.794 local terms energy: -142.229349 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -456.333868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.333868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.209282 (E_RNA) where: Base-Base interactions energy: -328.374 where: short stacking energy: -125.779 Base-Backbone interact. energy: -0.768 local terms energy: -131.067294 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 3.875 (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: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -462.368503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.368503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.990869 (E_RNA) where: Base-Base interactions energy: -337.900 where: short stacking energy: -128.030 Base-Backbone interact. energy: -0.449 local terms energy: -127.642327 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -473.394623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.394623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.300163 (E_RNA) where: Base-Base interactions energy: -353.415 where: short stacking energy: -128.627 Base-Backbone interact. energy: 3.097 local terms energy: -123.982063 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -37.403 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: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -580.797941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.797941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968652 (E_RNA) where: Base-Base interactions energy: -413.989 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.011 local terms energy: -166.968446 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -52.746 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: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -567.908548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.908548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.129601 (E_RNA) where: Base-Base interactions energy: -410.421 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.002 local terms energy: -157.706549 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -48.985 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: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -576.230569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.230569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.356302 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.413 local terms energy: -163.226986 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -49.817 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: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -538.573126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.573126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.801245 (E_RNA) where: Base-Base interactions energy: -395.965 where: short stacking energy: -148.092 Base-Backbone interact. energy: 0.976 local terms energy: -143.812092 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -40.391 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: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -540.913215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.913215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.105181 (E_RNA) where: Base-Base interactions energy: -397.686 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.006 local terms energy: -143.413729 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.185 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: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -489.267818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.267818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.468278 (E_RNA) where: Base-Base interactions energy: -353.834 where: short stacking energy: -131.562 Base-Backbone interact. energy: 1.645 local terms energy: -140.522867 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -503.515602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.515602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.265922 (E_RNA) where: Base-Base interactions energy: -382.003 where: short stacking energy: -137.010 Base-Backbone interact. energy: 0.340 local terms energy: -122.602670 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -36.536 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: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -474.047138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.047138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.731648 (E_RNA) where: Base-Base interactions energy: -345.993 where: short stacking energy: -129.811 Base-Backbone interact. energy: 3.760 local terms energy: -133.499001 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -459.124106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.124106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.139927 (E_RNA) where: Base-Base interactions energy: -341.017 where: short stacking energy: -128.298 Base-Backbone interact. energy: -0.705 local terms energy: -122.418143 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -32.516 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: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -440.165701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.165701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.737981 (E_RNA) where: Base-Base interactions energy: -326.469 where: short stacking energy: -113.592 Base-Backbone interact. energy: 0.296 local terms energy: -118.565000 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -31.795 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: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -589.043638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.043638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.133649 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.003 local terms energy: -165.399393 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -50.346 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: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -554.467548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.467548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.692654 (E_RNA) where: Base-Base interactions energy: -408.257 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.004 local terms energy: -146.431493 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -44.957 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: 461 Temperature: 1.000000 Total energy: -572.234987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.234987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.682099 (E_RNA) where: Base-Base interactions energy: -413.175 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.002 local terms energy: -159.505817 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.291 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: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -560.445757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.445757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.714725 (E_RNA) where: Base-Base interactions energy: -415.556 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.002 local terms energy: -145.156161 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -521.590246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.590246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.817739 (E_RNA) where: Base-Base interactions energy: -381.735 where: short stacking energy: -142.635 Base-Backbone interact. energy: 0.311 local terms energy: -140.393512 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -37.541 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: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -500.296408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.296408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.082490 (E_RNA) where: Base-Base interactions energy: -368.831 where: short stacking energy: -136.945 Base-Backbone interact. energy: 0.420 local terms energy: -132.671118 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -35.914 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: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -489.286940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.286940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.018038 (E_RNA) where: Base-Base interactions energy: -356.610 where: short stacking energy: -126.921 Base-Backbone interact. energy: -0.145 local terms energy: -135.710124 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -461.496636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.496636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.752016 (E_RNA) where: Base-Base interactions energy: -343.506 where: short stacking energy: -126.273 Base-Backbone interact. energy: -0.216 local terms energy: -123.030816 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 5.255 (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: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -449.524244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.524244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.988713 (E_RNA) where: Base-Base interactions energy: -326.737 where: short stacking energy: -119.422 Base-Backbone interact. energy: -0.475 local terms energy: -126.776325 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -432.626091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.626091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.669593 (E_RNA) where: Base-Base interactions energy: -325.608 where: short stacking energy: -123.349 Base-Backbone interact. energy: -0.886 local terms energy: -110.176021 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -583.997009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.997009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.425096 (E_RNA) where: Base-Base interactions energy: -415.954 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.022 local terms energy: -168.448558 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -564.984500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.984500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.063374 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.060 local terms energy: -147.681765 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -575.114199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.114199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.795669 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.002 local terms energy: -158.273108 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -562.873651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.873651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.061637 (E_RNA) where: Base-Base interactions energy: -414.369 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.291 local terms energy: -148.401829 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -505.823414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.823414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.594067 (E_RNA) where: Base-Base interactions energy: -376.386 where: short stacking energy: -139.392 Base-Backbone interact. energy: 2.765 local terms energy: -132.973586 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -38.548 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: 462 Temperature: 1.150000 Total energy: -506.854057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.854057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.900794 (E_RNA) where: Base-Base interactions energy: -381.263 where: short stacking energy: -148.705 Base-Backbone interact. energy: 1.101 local terms energy: -127.738087 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -472.706418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.706418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.559407 (E_RNA) where: Base-Base interactions energy: -346.968 where: short stacking energy: -130.633 Base-Backbone interact. energy: -0.827 local terms energy: -126.765005 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -466.749512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.749512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.781920 (E_RNA) where: Base-Base interactions energy: -346.799 where: short stacking energy: -130.910 Base-Backbone interact. energy: 3.281 local terms energy: -124.264147 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -33.139 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: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -443.515071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.515071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.154393 (E_RNA) where: Base-Base interactions energy: -329.476 where: short stacking energy: -123.452 Base-Backbone interact. energy: 0.327 local terms energy: -117.004694 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -32.507 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: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -430.301088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.301088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.100029 (E_RNA) where: Base-Base interactions energy: -302.501 where: short stacking energy: -110.523 Base-Backbone interact. energy: 3.960 local terms energy: -134.559488 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -580.189718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.189718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.553312 (E_RNA) where: Base-Base interactions energy: -423.728 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.030 local terms energy: -156.795405 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.461 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: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -574.456618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.456618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.589759 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.043 local terms energy: -162.908270 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -564.237060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.237060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.351014 (E_RNA) where: Base-Base interactions energy: -411.898 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.011 local terms energy: -152.442307 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -564.959971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.959971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.461779 (E_RNA) where: Base-Base interactions energy: -405.976 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.410 local terms energy: -159.075087 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -496.241828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.241828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.649320 (E_RNA) where: Base-Base interactions energy: -368.208 where: short stacking energy: -142.966 Base-Backbone interact. energy: -0.354 local terms energy: -128.086797 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -501.069531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.069531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.456329 (E_RNA) where: Base-Base interactions energy: -374.938 where: short stacking energy: -138.904 Base-Backbone interact. energy: 1.307 local terms energy: -127.825550 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -469.141384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.141384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.236279 (E_RNA) where: Base-Base interactions energy: -358.897 where: short stacking energy: -134.842 Base-Backbone interact. energy: 0.937 local terms energy: -113.047448 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -482.534230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.534230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.814892 (E_RNA) where: Base-Base interactions energy: -359.738 where: short stacking energy: -134.598 Base-Backbone interact. energy: 2.873 local terms energy: -126.949858 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -40.096 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: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -453.072666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.072666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.508978 (E_RNA) where: Base-Base interactions energy: -330.095 where: short stacking energy: -123.903 Base-Backbone interact. energy: -1.584 local terms energy: -123.829708 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -30.560 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: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -447.788473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.788473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.516161 (E_RNA) where: Base-Base interactions energy: -340.262 where: short stacking energy: -127.848 Base-Backbone interact. energy: -0.757 local terms energy: -109.497442 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -10.717 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -32.886 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: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -574.781694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.781694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.069130 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.001 local terms energy: -161.219876 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -577.535724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.535724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.785431 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.043 local terms energy: -161.526660 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -564.371537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.371537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.594579 (E_RNA) where: Base-Base interactions energy: -403.795 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.002 local terms energy: -160.797314 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -46.869 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: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -543.174765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.174765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.467840 (E_RNA) where: Base-Base interactions energy: -392.378 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.026 local terms energy: -151.063792 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -507.932701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.932701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.934484 (E_RNA) where: Base-Base interactions energy: -372.159 where: short stacking energy: -142.893 Base-Backbone interact. energy: -1.734 local terms energy: -135.041713 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -38.528 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: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -493.591881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.591881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.835938 (E_RNA) where: Base-Base interactions energy: -365.822 where: short stacking energy: -142.291 Base-Backbone interact. energy: -1.007 local terms energy: -129.152316 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 2.244 (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: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -494.531760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.531760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.382724 (E_RNA) where: Base-Base interactions energy: -356.584 where: short stacking energy: -127.156 Base-Backbone interact. energy: -1.215 local terms energy: -137.584296 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -33.769 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: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -475.819458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.819458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.056045 (E_RNA) where: Base-Base interactions energy: -353.206 where: short stacking energy: -137.204 Base-Backbone interact. energy: -0.544 local terms energy: -126.728539 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 4.237 (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: 464 Temperature: 1.300000 Total energy: -447.528537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.528537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.883583 (E_RNA) where: Base-Base interactions energy: -338.839 where: short stacking energy: -121.008 Base-Backbone interact. energy: -0.684 local terms energy: -113.214501 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -438.709205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.709205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.018276 (E_RNA) where: Base-Base interactions energy: -325.504 where: short stacking energy: -120.839 Base-Backbone interact. energy: 5.159 local terms energy: -121.673235 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -582.254136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.254136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.570455 (E_RNA) where: Base-Base interactions energy: -413.246 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.001 local terms energy: -169.323550 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.217 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: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -575.805459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.805459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.068645 (E_RNA) where: Base-Base interactions energy: -405.922 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.281 local terms energy: -169.865839 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -568.221465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.221465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.430270 (E_RNA) where: Base-Base interactions energy: -410.875 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.052 local terms energy: -157.579788 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -552.112499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.112499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.602502 (E_RNA) where: Base-Base interactions energy: -403.390 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.048 local terms energy: -149.164419 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -49.868 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: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -510.468895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.468895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.190696 (E_RNA) where: Base-Base interactions energy: -379.903 where: short stacking energy: -142.867 Base-Backbone interact. energy: -0.352 local terms energy: -130.936470 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -40.181 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: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -476.155561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.155561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.513387 (E_RNA) where: Base-Base interactions energy: -352.183 where: short stacking energy: -131.174 Base-Backbone interact. energy: -1.811 local terms energy: -123.518875 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -471.713126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.713126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.052509 (E_RNA) where: Base-Base interactions energy: -349.752 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.244 local terms energy: -122.056313 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -481.247761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.247761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.781494 (E_RNA) where: Base-Base interactions energy: -349.521 where: short stacking energy: -131.358 Base-Backbone interact. energy: 4.348 local terms energy: -139.608544 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 3.534 (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: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -470.163346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.163346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.974824 (E_RNA) where: Base-Base interactions energy: -355.642 where: short stacking energy: -131.798 Base-Backbone interact. energy: 0.392 local terms energy: -115.724263 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -37.090 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: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -446.523562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.523562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.749765 (E_RNA) where: Base-Base interactions energy: -332.065 where: short stacking energy: -127.262 Base-Backbone interact. energy: -0.314 local terms energy: -119.409083 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -581.034766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.034766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.090170 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.588 local terms energy: -166.588050 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -569.600669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.600669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749643 (E_RNA) where: Base-Base interactions energy: -410.954 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.220 local terms energy: -158.576588 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -52.088 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: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -571.066962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.066962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.295962 (E_RNA) where: Base-Base interactions energy: -413.882 where: short stacking energy: -161.461 Base-Backbone interact. energy: 0.933 local terms energy: -159.654321 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -559.946474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.946474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.416695 (E_RNA) where: Base-Base interactions energy: -407.275 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.593 local terms energy: -153.303048 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -515.557830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.557830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.049376 (E_RNA) where: Base-Base interactions energy: -374.764 where: short stacking energy: -144.573 Base-Backbone interact. energy: 0.480 local terms energy: -142.764631 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -510.768629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.768629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.035559 (E_RNA) where: Base-Base interactions energy: -381.001 where: short stacking energy: -137.094 Base-Backbone interact. energy: -1.053 local terms energy: -129.087165 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -484.687197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.687197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.496590 (E_RNA) where: Base-Base interactions energy: -359.484 where: short stacking energy: -140.253 Base-Backbone interact. energy: -0.544 local terms energy: -126.468893 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -467.568327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.568327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.705764 (E_RNA) where: Base-Base interactions energy: -335.039 where: short stacking energy: -127.746 Base-Backbone interact. energy: 3.392 local terms energy: -143.058947 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -465.009664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.009664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.849703 (E_RNA) where: Base-Base interactions energy: -351.920 where: short stacking energy: -124.806 Base-Backbone interact. energy: -0.680 local terms energy: -115.250128 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 2.840 (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: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -449.859297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.859297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.917477 (E_RNA) where: Base-Base interactions energy: -337.064 where: short stacking energy: -123.334 Base-Backbone interact. energy: -0.104 local terms energy: -116.749042 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -586.393181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.393181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.562451 (E_RNA) where: Base-Base interactions energy: -417.939 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.096 local terms energy: -168.527412 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -581.961392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.961392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.057275 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.171 local terms energy: -172.571150 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.664 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: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -565.274094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.274094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.426757 (E_RNA) where: Base-Base interactions energy: -415.250 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.009 local terms energy: -150.167575 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -557.247706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.247706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.475888 (E_RNA) where: Base-Base interactions energy: -394.207 where: short stacking energy: -151.130 Base-Backbone interact. energy: -0.071 local terms energy: -163.441272 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -528.933492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.933492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.927967 (E_RNA) where: Base-Base interactions energy: -381.421 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.095 local terms energy: -148.412001 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -37.500 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: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -496.040705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.040705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.623874 (E_RNA) where: Base-Base interactions energy: -363.186 where: short stacking energy: -140.114 Base-Backbone interact. energy: 0.607 local terms energy: -135.079942 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -500.105066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.105066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.032780 (E_RNA) where: Base-Base interactions energy: -367.379 where: short stacking energy: -129.500 Base-Backbone interact. energy: -0.210 local terms energy: -133.443026 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -466.389542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.389542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.047659 (E_RNA) where: Base-Base interactions energy: -349.511 where: short stacking energy: -130.066 Base-Backbone interact. energy: -0.307 local terms energy: -117.229862 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -33.379 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: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -453.451203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.451203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.375965 (E_RNA) where: Base-Base interactions energy: -327.733 where: short stacking energy: -122.952 Base-Backbone interact. energy: 0.462 local terms energy: -129.786961 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -445.212204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.212204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.184243 (E_RNA) where: Base-Base interactions energy: -323.659 where: short stacking energy: -111.066 Base-Backbone interact. energy: 0.718 local terms energy: -125.243370 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -579.191138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.191138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.222454 (E_RNA) where: Base-Base interactions energy: -417.483 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.001 local terms energy: -161.739008 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -47.826 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: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -578.518934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.518934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.668840 (E_RNA) where: Base-Base interactions energy: -416.893 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.000 local terms energy: -161.775749 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -558.562434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.562434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.981185 (E_RNA) where: Base-Base interactions energy: -398.384 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.003 local terms energy: -161.098006 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -560.965119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.965119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.264063 (E_RNA) where: Base-Base interactions energy: -407.830 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.286 local terms energy: -153.147720 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -514.274559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.274559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.852419 (E_RNA) where: Base-Base interactions energy: -381.312 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.595 local terms energy: -132.945564 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -38.675 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: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -512.524764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.860424 (E_RNA) where: Base-Base interactions energy: -372.599 where: short stacking energy: -138.194 Base-Backbone interact. energy: 5.380 local terms energy: -146.641468 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 1.336 (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: 468 Temperature: 1.200000 Total energy: -467.747568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.747568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.485097 (E_RNA) where: Base-Base interactions energy: -340.266 where: short stacking energy: -127.445 Base-Backbone interact. energy: -0.351 local terms energy: -127.868109 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -33.329 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: 468 Temperature: 1.250000 Total energy: -486.542873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.542873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.289509 (E_RNA) where: Base-Base interactions energy: -353.195 where: short stacking energy: -125.848 Base-Backbone interact. energy: -0.332 local terms energy: -133.762451 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -36.263 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: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -441.697132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.697132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.633261 (E_RNA) where: Base-Base interactions energy: -323.327 where: short stacking energy: -122.168 Base-Backbone interact. energy: 0.343 local terms energy: -121.649557 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -457.096062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.096062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.721659 (E_RNA) where: Base-Base interactions energy: -333.769 where: short stacking energy: -131.595 Base-Backbone interact. energy: -1.049 local terms energy: -123.955667 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -575.157935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.157935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.256722 (E_RNA) where: Base-Base interactions energy: -418.552 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.001 local terms energy: -156.704206 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -48.879 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: 469 Temperature: 0.950000 Total energy: -569.970007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.970007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.013655 (E_RNA) where: Base-Base interactions energy: -409.637 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.004 local terms energy: -160.371879 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -48.432 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: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -564.468413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.468413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.595499 (E_RNA) where: Base-Base interactions energy: -408.490 where: short stacking energy: -154.829 Base-Backbone interact. energy: -0.006 local terms energy: -156.099087 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -46.365 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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -545.354434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.354434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.643207 (E_RNA) where: Base-Base interactions energy: -402.624 where: short stacking energy: -157.071 Base-Backbone interact. energy: -0.010 local terms energy: -143.008855 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -504.820019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.820019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.468220 (E_RNA) where: Base-Base interactions energy: -368.406 where: short stacking energy: -144.610 Base-Backbone interact. energy: -0.795 local terms energy: -138.267496 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -512.396741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.396741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.314391 (E_RNA) where: Base-Base interactions energy: -366.491 where: short stacking energy: -141.219 Base-Backbone interact. energy: -1.408 local terms energy: -146.415692 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -481.065941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.065941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.964563 (E_RNA) where: Base-Base interactions energy: -351.716 where: short stacking energy: -131.625 Base-Backbone interact. energy: 2.212 local terms energy: -132.460126 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. 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: -487.768575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.768575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.323123 (E_RNA) where: Base-Base interactions energy: -358.284 where: short stacking energy: -139.237 Base-Backbone interact. energy: -1.555 local terms energy: -129.483556 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -33.767 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: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -459.772046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.772046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.298275 (E_RNA) where: Base-Base interactions energy: -349.168 where: short stacking energy: -130.974 Base-Backbone interact. energy: -0.408 local terms energy: -113.721793 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -447.332190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.332190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.799723 (E_RNA) where: Base-Base interactions energy: -316.367 where: short stacking energy: -121.586 Base-Backbone interact. energy: -1.526 local terms energy: -134.906486 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 5.468 (S_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: 470 Temperature: 0.900000 Total energy: -576.386357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.386357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.826908 (E_RNA) where: Base-Base interactions energy: -407.350 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.041 local terms energy: -169.436173 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -51.474 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: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -566.909124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.909124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.008643 (E_RNA) where: Base-Base interactions energy: -413.386 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.247 local terms energy: -153.375674 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -569.940623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.940623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.107939 (E_RNA) where: Base-Base interactions energy: -415.757 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.220 local terms energy: -154.131114 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -547.187051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.613041 (E_RNA) where: Base-Base interactions energy: -396.940 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.003 local terms energy: -150.670001 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -45.002 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: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -490.678818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.678818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.647190 (E_RNA) where: Base-Base interactions energy: -364.164 where: short stacking energy: -136.865 Base-Backbone interact. energy: -0.474 local terms energy: -130.009279 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -489.125100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.125100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.536561 (E_RNA) where: Base-Base interactions energy: -363.989 where: short stacking energy: -139.071 Base-Backbone interact. energy: -0.310 local terms energy: -126.236946 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 1.411 (S_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: -497.613762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.613762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.743693 (E_RNA) where: Base-Base interactions energy: -365.345 where: short stacking energy: -136.567 Base-Backbone interact. energy: 2.208 local terms energy: -135.606681 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -471.938614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.938614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.667439 (E_RNA) where: Base-Base interactions energy: -340.082 where: short stacking energy: -129.496 Base-Backbone interact. energy: 1.343 local terms energy: -134.928431 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -449.928102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.928102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.563581 (E_RNA) where: Base-Base interactions energy: -325.674 where: short stacking energy: -120.947 Base-Backbone interact. energy: -0.541 local terms energy: -127.349012 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 3.635 (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: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -443.733263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.733263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.651596 (E_RNA) where: Base-Base interactions energy: -336.744 where: short stacking energy: -121.020 Base-Backbone interact. energy: 1.287 local terms energy: -109.195286 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -580.686152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.686152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.849082 (E_RNA) where: Base-Base interactions energy: -414.682 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.205 local terms energy: -165.961324 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -48.914 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: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -577.990415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.990415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.142158 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.001 local terms energy: -161.530941 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -47.865 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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -556.356363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.356363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.423849 (E_RNA) where: Base-Base interactions energy: -401.107 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.078 local terms energy: -155.239110 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -541.185460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.185460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.359086 (E_RNA) where: Base-Base interactions energy: -401.314 where: short stacking energy: -153.910 Base-Backbone interact. energy: -0.006 local terms energy: -140.038985 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -521.939144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.939144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.257368 (E_RNA) where: Base-Base interactions energy: -390.948 where: short stacking energy: -148.945 Base-Backbone interact. energy: 2.088 local terms energy: -133.397370 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -36.282 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: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -503.903148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.903148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.371456 (E_RNA) where: Base-Base interactions energy: -378.659 where: short stacking energy: -144.977 Base-Backbone interact. energy: -0.797 local terms energy: -127.446712 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -483.633337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.633337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.220742 (E_RNA) where: Base-Base interactions energy: -348.531 where: short stacking energy: -135.859 Base-Backbone interact. energy: -1.937 local terms energy: -135.323083 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -476.097639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.097639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.024176 (E_RNA) where: Base-Base interactions energy: -347.214 where: short stacking energy: -123.644 Base-Backbone interact. energy: 0.616 local terms energy: -132.426661 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -468.283883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.283883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.646269 (E_RNA) where: Base-Base interactions energy: -349.170 where: short stacking energy: -128.824 Base-Backbone interact. energy: 2.077 local terms energy: -124.722402 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -446.289180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.289180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.160897 (E_RNA) where: Base-Base interactions energy: -319.681 where: short stacking energy: -123.861 Base-Backbone interact. energy: 0.398 local terms energy: -133.877418 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -570.278899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.278899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.456146 (E_RNA) where: Base-Base interactions energy: -418.566 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.004 local terms energy: -151.885579 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -569.723828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.922068 (E_RNA) where: Base-Base interactions energy: -415.649 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.079 local terms energy: -154.194801 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -46.539 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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -554.200781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.200781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.377833 (E_RNA) where: Base-Base interactions energy: -403.857 where: short stacking energy: -157.545 Base-Backbone interact. energy: 0.298 local terms energy: -150.819114 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -45.242 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: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -571.170150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.170150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.182385 (E_RNA) where: Base-Base interactions energy: -413.998 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.001 local terms energy: -157.183865 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -523.485520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.485520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.272259 (E_RNA) where: Base-Base interactions energy: -379.887 where: short stacking energy: -146.634 Base-Backbone interact. energy: 0.809 local terms energy: -146.509241 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -506.426461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.426461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.149135 (E_RNA) where: Base-Base interactions energy: -374.839 where: short stacking energy: -141.149 Base-Backbone interact. energy: -0.680 local terms energy: -132.629661 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -36.746 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: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -478.667195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.667195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.322545 (E_RNA) where: Base-Base interactions energy: -343.129 where: short stacking energy: -122.555 Base-Backbone interact. energy: -2.694 local terms energy: -133.500221 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -35.117 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: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -480.527904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.527904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.073951 (E_RNA) where: Base-Base interactions energy: -355.674 where: short stacking energy: -131.023 Base-Backbone interact. energy: 1.359 local terms energy: -129.824076 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -450.974524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.974524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.182593 (E_RNA) where: Base-Base interactions energy: -340.958 where: short stacking energy: -125.643 Base-Backbone interact. energy: -1.885 local terms energy: -116.339079 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -463.348744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.348744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.452369 (E_RNA) where: Base-Base interactions energy: -345.389 where: short stacking energy: -134.217 Base-Backbone interact. energy: -0.168 local terms energy: -121.894677 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 4.104 (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: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -568.528342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.528342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.644873 (E_RNA) where: Base-Base interactions energy: -407.988 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.103 local terms energy: -161.528472 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -569.130338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.130338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.251196 (E_RNA) where: Base-Base interactions energy: -407.726 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.499 local terms energy: -161.026233 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -48.174 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: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -555.793401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.793401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.966270 (E_RNA) where: Base-Base interactions energy: -400.998 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.527 local terms energy: -154.441058 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -557.035319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.035319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.161315 (E_RNA) where: Base-Base interactions energy: -400.469 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.011 local terms energy: -156.680611 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -523.746514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.746514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.950703 (E_RNA) where: Base-Base interactions energy: -383.808 where: short stacking energy: -144.661 Base-Backbone interact. energy: 0.057 local terms energy: -140.198879 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -37.381 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: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -528.165535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.165535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.754258 (E_RNA) where: Base-Base interactions energy: -383.347 where: short stacking energy: -144.813 Base-Backbone interact. energy: -0.242 local terms energy: -145.165213 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -506.357105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.357105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.593222 (E_RNA) where: Base-Base interactions energy: -379.403 where: short stacking energy: -140.705 Base-Backbone interact. energy: -1.037 local terms energy: -126.153561 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -465.405906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.405906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.427465 (E_RNA) where: Base-Base interactions energy: -332.525 where: short stacking energy: -118.215 Base-Backbone interact. energy: -0.793 local terms energy: -134.109343 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 2.022 (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: 473 Temperature: 1.300000 Total energy: -467.253793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.253793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.378627 (E_RNA) where: Base-Base interactions energy: -345.641 where: short stacking energy: -131.421 Base-Backbone interact. energy: 0.250 local terms energy: -124.037531 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -451.010079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.010079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.489348 (E_RNA) where: Base-Base interactions energy: -326.988 where: short stacking energy: -120.210 Base-Backbone interact. energy: -0.124 local terms energy: -126.377212 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -31.013 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: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -574.022396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.022396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.034915 (E_RNA) where: Base-Base interactions energy: -407.753 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.000 local terms energy: -166.281417 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -50.356 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: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -564.325539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.325539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.769133 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -163.443 Base-Backbone interact. energy: 0.000 local terms energy: -156.225502 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -565.596958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.596958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.739415 (E_RNA) where: Base-Base interactions energy: -407.120 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.030 local terms energy: -158.789575 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -550.587498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.587498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.022061 (E_RNA) where: Base-Base interactions energy: -399.035 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.001 local terms energy: -151.986111 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -48.137 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: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -527.731772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.731772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.292343 (E_RNA) where: Base-Base interactions energy: -384.320 where: short stacking energy: -148.811 Base-Backbone interact. energy: 1.510 local terms energy: -145.482502 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -522.354254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.354254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.559445 (E_RNA) where: Base-Base interactions energy: -391.345 where: short stacking energy: -142.823 Base-Backbone interact. energy: -0.380 local terms energy: -130.833668 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -500.843817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.843817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.767459 (E_RNA) where: Base-Base interactions energy: -372.611 where: short stacking energy: -140.832 Base-Backbone interact. energy: 3.809 local terms energy: -132.965672 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -35.054 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: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -468.723703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.723703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.888650 (E_RNA) where: Base-Base interactions energy: -342.723 where: short stacking energy: -132.156 Base-Backbone interact. energy: 1.100 local terms energy: -130.265441 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -478.788040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.788040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.138850 (E_RNA) where: Base-Base interactions energy: -351.201 where: short stacking energy: -133.422 Base-Backbone interact. energy: -0.380 local terms energy: -132.160608 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -454.694280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.694280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.132937 (E_RNA) where: Base-Base interactions energy: -334.561 where: short stacking energy: -128.892 Base-Backbone interact. energy: -2.484 local terms energy: -124.207394 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -580.910154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.910154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.079900 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.030 local terms energy: -161.175695 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -47.420 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: 475 Temperature: 0.950000 Total energy: -578.552189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.552189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.586545 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.006 local terms energy: -161.128667 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -550.930467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.930467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.685356 (E_RNA) where: Base-Base interactions energy: -412.962 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.112 local terms energy: -139.677003 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -542.759973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.759973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.838138 (E_RNA) where: Base-Base interactions energy: -398.442 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.005 local terms energy: -144.391084 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -509.065926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.065926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.625940 (E_RNA) where: Base-Base interactions energy: -360.374 where: short stacking energy: -139.947 Base-Backbone interact. energy: -1.600 local terms energy: -148.651932 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 1.560 (S_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: 475 Temperature: 1.150000 Total energy: -507.644007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.644007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.946358 (E_RNA) where: Base-Base interactions energy: -375.917 where: short stacking energy: -141.448 Base-Backbone interact. energy: 1.404 local terms energy: -133.433653 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -476.556087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.556087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.324519 (E_RNA) where: Base-Base interactions energy: -347.341 where: short stacking energy: -130.309 Base-Backbone interact. energy: 0.220 local terms energy: -130.789958 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -475.334464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.334464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.961049 (E_RNA) where: Base-Base interactions energy: -345.842 where: short stacking energy: -136.313 Base-Backbone interact. energy: -1.247 local terms energy: -132.632961 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -458.016486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.016486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.380080 (E_RNA) where: Base-Base interactions energy: -334.939 where: short stacking energy: -116.893 Base-Backbone interact. energy: 0.439 local terms energy: -127.880122 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -438.451881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.451881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.564660 (E_RNA) where: Base-Base interactions energy: -322.728 where: short stacking energy: -115.260 Base-Backbone interact. energy: -0.473 local terms energy: -117.363887 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -584.445427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.445427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.527690 (E_RNA) where: Base-Base interactions energy: -420.863 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.014 local terms energy: -163.651003 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -575.551509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.551509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.855840 (E_RNA) where: Base-Base interactions energy: -412.779 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.000 local terms energy: -163.076730 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -548.016573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.016573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.732790 (E_RNA) where: Base-Base interactions energy: -396.696 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.242 local terms energy: -151.795260 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -555.108528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.108528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.305895 (E_RNA) where: Base-Base interactions energy: -398.371 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.076 local terms energy: -158.798096 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -498.007499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.007499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.202254 (E_RNA) where: Base-Base interactions energy: -365.900 where: short stacking energy: -133.714 Base-Backbone interact. energy: 2.320 local terms energy: -135.622332 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -513.174498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.174498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.790696 (E_RNA) where: Base-Base interactions energy: -384.966 where: short stacking energy: -142.847 Base-Backbone interact. energy: 4.045 local terms energy: -132.869296 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -487.232364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.232364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.750471 (E_RNA) where: Base-Base interactions energy: -353.816 where: short stacking energy: -130.322 Base-Backbone interact. energy: -1.349 local terms energy: -133.585855 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -36.836 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: 476 Temperature: 1.250000 Total energy: -469.719829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.719829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.283954 (E_RNA) where: Base-Base interactions energy: -356.465 where: short stacking energy: -125.235 Base-Backbone interact. energy: -0.319 local terms energy: -114.474110 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -459.444494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.444494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.377564 (E_RNA) where: Base-Base interactions energy: -336.475 where: short stacking energy: -128.025 Base-Backbone interact. energy: 0.745 local terms energy: -125.647384 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -453.643506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.643506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.000286 (E_RNA) where: Base-Base interactions energy: -341.291 where: short stacking energy: -123.916 Base-Backbone interact. energy: -1.528 local terms energy: -114.180839 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -32.650 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: 477 Temperature: 0.900000 Total energy: -583.406623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.406623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.498804 (E_RNA) where: Base-Base interactions energy: -420.444 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.001 local terms energy: -165.726090 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -559.944520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.944520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.095137 (E_RNA) where: Base-Base interactions energy: -406.929 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.037 local terms energy: -153.129621 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -47.370 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: 477 Temperature: 1.000000 Total energy: -567.278827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.278827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.702344 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.001 local terms energy: -162.205414 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -49.173 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: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -539.434120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.434120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.839439 (E_RNA) where: Base-Base interactions energy: -391.767 where: short stacking energy: -148.947 Base-Backbone interact. energy: 0.228 local terms energy: -148.617634 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -507.342608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.342608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.216154 (E_RNA) where: Base-Base interactions energy: -370.058 where: short stacking energy: -145.804 Base-Backbone interact. energy: 2.628 local terms energy: -140.786898 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -486.073399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.073399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.447082 (E_RNA) where: Base-Base interactions energy: -350.281 where: short stacking energy: -136.634 Base-Backbone interact. energy: -0.189 local terms energy: -137.420690 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -492.544717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.544717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.284502 (E_RNA) where: Base-Base interactions energy: -362.596 where: short stacking energy: -140.353 Base-Backbone interact. energy: -0.666 local terms energy: -133.039599 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -483.545165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.545165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.618467 (E_RNA) where: Base-Base interactions energy: -365.162 where: short stacking energy: -139.285 Base-Backbone interact. energy: 0.067 local terms energy: -120.174222 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -476.238434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.238434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.793858 (E_RNA) where: Base-Base interactions energy: -344.820 where: short stacking energy: -120.122 Base-Backbone interact. energy: -1.669 local terms energy: -130.304411 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -443.305618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.305618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.488888 (E_RNA) where: Base-Base interactions energy: -337.882 where: short stacking energy: -125.016 Base-Backbone interact. energy: 0.384 local terms energy: -106.990736 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -583.761188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.761188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.846883 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.122 local terms energy: -163.444711 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -566.286709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.286709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.607687 (E_RNA) where: Base-Base interactions energy: -411.046 where: short stacking energy: -162.209 Base-Backbone interact. energy: -1.227 local terms energy: -154.533307 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -556.600213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.600213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.069252 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.044 local terms energy: -160.620246 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -49.951 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: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -560.640264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.640264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.849986 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.588 local terms energy: -154.774236 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -525.664649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.664649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.275601 (E_RNA) where: Base-Base interactions energy: -392.866 where: short stacking energy: -145.517 Base-Backbone interact. energy: -2.283 local terms energy: -131.126281 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -495.476121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.476121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.371966 (E_RNA) where: Base-Base interactions energy: -360.608 where: short stacking energy: -136.520 Base-Backbone interact. energy: -0.382 local terms energy: -140.553266 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 5.896 (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: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -496.592081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.592081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.466157 (E_RNA) where: Base-Base interactions energy: -354.566 where: short stacking energy: -129.254 Base-Backbone interact. energy: -1.175 local terms energy: -141.741945 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -468.430013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.430013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.459780 (E_RNA) where: Base-Base interactions energy: -351.972 where: short stacking energy: -127.017 Base-Backbone interact. energy: -1.651 local terms energy: -119.277237 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -463.707820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.707820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.138802 (E_RNA) where: Base-Base interactions energy: -342.318 where: short stacking energy: -122.833 Base-Backbone interact. energy: 2.956 local terms energy: -126.662957 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 1.431 (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: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -457.888140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.888140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.327815 (E_RNA) where: Base-Base interactions energy: -335.176 where: short stacking energy: -125.653 Base-Backbone interact. energy: -1.066 local terms energy: -128.086314 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -585.771405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.771405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.022913 (E_RNA) where: Base-Base interactions energy: -417.527 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.000 local terms energy: -168.495701 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -555.136050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.136050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.407981 (E_RNA) where: Base-Base interactions energy: -397.826 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.122 local terms energy: -157.459029 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -45.604 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: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -569.362206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.362206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.786223 (E_RNA) where: Base-Base interactions energy: -406.382 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.002 local terms energy: -163.401779 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -51.624 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: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -554.804567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.804567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.111991 (E_RNA) where: Base-Base interactions energy: -407.132 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.426 local terms energy: -147.554019 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -501.462124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.462124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.446878 (E_RNA) where: Base-Base interactions energy: -360.739 where: short stacking energy: -133.275 Base-Backbone interact. energy: 1.708 local terms energy: -143.416413 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -507.796024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.796024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.296515 (E_RNA) where: Base-Base interactions energy: -373.293 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.090 local terms energy: -134.913170 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -37.365 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: 479 Temperature: 1.200000 Total energy: -477.366594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.366594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.822586 (E_RNA) where: Base-Base interactions energy: -360.832 where: short stacking energy: -130.937 Base-Backbone interact. energy: 5.085 local terms energy: -125.076069 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -457.996202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.996202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.009645 (E_RNA) where: Base-Base interactions energy: -340.421 where: short stacking energy: -126.191 Base-Backbone interact. energy: 2.835 local terms energy: -123.423955 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -471.233664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.233664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.314739 (E_RNA) where: Base-Base interactions energy: -351.274 where: short stacking energy: -121.117 Base-Backbone interact. energy: 1.716 local terms energy: -122.757253 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -32.689 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: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -459.040071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.938819 (E_RNA) where: Base-Base interactions energy: -328.658 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.647 local terms energy: -133.634353 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -580.068838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.068838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239319 (E_RNA) where: Base-Base interactions energy: -414.401 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.281 local terms energy: -165.557192 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.391 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: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -559.832445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.832445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.894124 (E_RNA) where: Base-Base interactions energy: -403.769 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.014 local terms energy: -156.110990 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.000 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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -565.077561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.077561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.821952 (E_RNA) where: Base-Base interactions energy: -410.171 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.002 local terms energy: -155.649094 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -560.529643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.529643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.002675 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.043 local terms energy: -155.580775 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -510.460235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.460235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.912553 (E_RNA) where: Base-Base interactions energy: -380.233 where: short stacking energy: -136.959 Base-Backbone interact. energy: 0.296 local terms energy: -130.975912 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -33.132 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: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -504.255667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.255667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.600327 (E_RNA) where: Base-Base interactions energy: -374.260 where: short stacking energy: -142.547 Base-Backbone interact. energy: -1.011 local terms energy: -129.330292 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -33.861 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: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -483.427404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.427404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.520635 (E_RNA) where: Base-Base interactions energy: -364.720 where: short stacking energy: -130.113 Base-Backbone interact. energy: 1.360 local terms energy: -121.160562 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -487.799701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.799701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.518047 (E_RNA) where: Base-Base interactions energy: -352.144 where: short stacking energy: -131.615 Base-Backbone interact. energy: -0.121 local terms energy: -136.252518 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -35.622 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: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -475.510184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.510184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.943870 (E_RNA) where: Base-Base interactions energy: -348.973 where: short stacking energy: -131.143 Base-Backbone interact. energy: -0.270 local terms energy: -127.700699 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -33.483 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: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -450.061356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.061356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.743919 (E_RNA) where: Base-Base interactions energy: -328.058 where: short stacking energy: -119.711 Base-Backbone interact. energy: 3.618 local terms energy: -128.784076 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -575.603258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.603258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.903314 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.000 local terms energy: -167.502828 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -568.152808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.152808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.433623 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.014 local terms energy: -157.690101 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -555.349703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.349703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649245 (E_RNA) where: Base-Base interactions energy: -404.140 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.608 local terms energy: -152.444251 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.300 (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: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -556.539638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.539638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.761889 (E_RNA) where: Base-Base interactions energy: -400.173 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.496 local terms energy: -156.092858 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -48.857 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: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -514.537572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.537572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.554830 (E_RNA) where: Base-Base interactions energy: -369.799 where: short stacking energy: -140.511 Base-Backbone interact. energy: -1.816 local terms energy: -143.939627 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -490.921034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.921034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.182154 (E_RNA) where: Base-Base interactions energy: -353.090 where: short stacking energy: -134.752 Base-Backbone interact. energy: -0.471 local terms energy: -139.620379 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 2.261 (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: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -483.318891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.318891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.920353 (E_RNA) where: Base-Base interactions energy: -357.907 where: short stacking energy: -135.946 Base-Backbone interact. energy: -0.476 local terms energy: -128.537541 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 3.601 (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: 481 Temperature: 1.250000 Total energy: -476.964475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.964475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.366973 (E_RNA) where: Base-Base interactions energy: -362.780 where: short stacking energy: -127.904 Base-Backbone interact. energy: 0.975 local terms energy: -115.561736 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -30.719 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: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -460.871642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.871642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.704484 (E_RNA) where: Base-Base interactions energy: -341.264 where: short stacking energy: -126.701 Base-Backbone interact. energy: 0.482 local terms energy: -122.922564 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -451.710967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.710967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.474824 (E_RNA) where: Base-Base interactions energy: -324.586 where: short stacking energy: -127.775 Base-Backbone interact. energy: 0.023 local terms energy: -131.203183 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -577.163825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.163825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.186184 (E_RNA) where: Base-Base interactions energy: -422.035 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.372 local terms energy: -154.779648 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -571.988834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.988834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.052650 (E_RNA) where: Base-Base interactions energy: -413.849 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.281 local terms energy: -157.923216 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -552.249007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.249007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.582869 (E_RNA) where: Base-Base interactions energy: -397.886 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.062 local terms energy: -154.635019 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -550.383279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.383279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.050137 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.005 local terms energy: -146.891493 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -520.516220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.516220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.777897 (E_RNA) where: Base-Base interactions energy: -385.726 where: short stacking energy: -144.185 Base-Backbone interact. energy: -1.154 local terms energy: -133.917385 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -500.252830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.252830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.731460 (E_RNA) where: Base-Base interactions energy: -372.074 where: short stacking energy: -136.792 Base-Backbone interact. energy: 5.414 local terms energy: -134.070648 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -36.084 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: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -478.892850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.892850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.708943 (E_RNA) where: Base-Base interactions energy: -358.370 where: short stacking energy: -132.766 Base-Backbone interact. energy: -0.138 local terms energy: -124.566034 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -455.561465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.561465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.933664 (E_RNA) where: Base-Base interactions energy: -338.807 where: short stacking energy: -126.901 Base-Backbone interact. energy: 1.833 local terms energy: -119.959100 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 1.372 (S_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: 482 Temperature: 1.300000 Total energy: -476.003038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.003038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.476036 (E_RNA) where: Base-Base interactions energy: -361.443 where: short stacking energy: -142.531 Base-Backbone interact. energy: -0.238 local terms energy: -115.795258 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -459.054295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.054295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.667169 (E_RNA) where: Base-Base interactions energy: -331.268 where: short stacking energy: -122.164 Base-Backbone interact. energy: 1.568 local terms energy: -132.966785 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -37.729 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: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -580.863582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.863582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.024532 (E_RNA) where: Base-Base interactions energy: -416.144 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.001 local terms energy: -164.879998 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -47.561 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -582.875182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.875182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.085142 (E_RNA) where: Base-Base interactions energy: -421.410 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.001 local terms energy: -161.673694 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -551.378368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.378368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.755867 (E_RNA) where: Base-Base interactions energy: -400.410 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.011 local terms energy: -151.334824 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -47.823 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: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -562.311164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.311164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.554887 (E_RNA) where: Base-Base interactions energy: -405.317 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.020 local terms energy: -157.429085 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -515.472116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.472116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.606433 (E_RNA) where: Base-Base interactions energy: -380.196 where: short stacking energy: -135.806 Base-Backbone interact. energy: -1.175 local terms energy: -135.262894 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -494.847292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.847292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.915262 (E_RNA) where: Base-Base interactions energy: -367.429 where: short stacking energy: -138.506 Base-Backbone interact. energy: 0.843 local terms energy: -130.881333 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -465.275778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.275778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.996966 (E_RNA) where: Base-Base interactions energy: -345.273 where: short stacking energy: -124.854 Base-Backbone interact. energy: -1.237 local terms energy: -120.486872 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -36.364 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: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -476.568213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.568213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.216780 (E_RNA) where: Base-Base interactions energy: -352.474 where: short stacking energy: -122.829 Base-Backbone interact. energy: 2.226 local terms energy: -126.968537 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -35.810 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: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -468.323338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.323338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.877269 (E_RNA) where: Base-Base interactions energy: -345.566 where: short stacking energy: -120.046 Base-Backbone interact. energy: -0.152 local terms energy: -124.159192 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -34.402 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: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -456.072626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.072626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.988022 (E_RNA) where: Base-Base interactions energy: -333.029 where: short stacking energy: -123.630 Base-Backbone interact. energy: 3.801 local terms energy: -127.759684 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -582.351519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.351519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.482932 (E_RNA) where: Base-Base interactions energy: -416.099 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.007 local terms energy: -166.376471 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -52.769 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: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -574.273020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.273020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.473388 (E_RNA) where: Base-Base interactions energy: -419.635 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.617 local terms energy: -154.471785 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -566.719512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.719512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.529473 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.174 local terms energy: -155.871003 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -50.390 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: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -554.646363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.646363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.853553 (E_RNA) where: Base-Base interactions energy: -401.653 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.043 local terms energy: -153.157438 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -46.758 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: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -526.371650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.371650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.720098 (E_RNA) where: Base-Base interactions energy: -391.358 where: short stacking energy: -149.182 Base-Backbone interact. energy: 1.313 local terms energy: -141.307144 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -502.290491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.290491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.703527 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -139.623 Base-Backbone interact. energy: -0.684 local terms energy: -136.372161 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -486.457057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.457057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.812075 (E_RNA) where: Base-Base interactions energy: -349.992 where: short stacking energy: -123.027 Base-Backbone interact. energy: -0.792 local terms energy: -137.029007 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 1.355 (S_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: 484 Temperature: 1.250000 Total energy: -481.830259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.830259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.479818 (E_RNA) where: Base-Base interactions energy: -366.235 where: short stacking energy: -132.118 Base-Backbone interact. energy: 1.497 local terms energy: -117.742288 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -460.888616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.888616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.387227 (E_RNA) where: Base-Base interactions energy: -338.185 where: short stacking energy: -116.990 Base-Backbone interact. energy: 0.870 local terms energy: -124.482734 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -481.460773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.460773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.054462 (E_RNA) where: Base-Base interactions energy: -361.656 where: short stacking energy: -132.813 Base-Backbone interact. energy: 0.434 local terms energy: -120.832636 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -34.920 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: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -582.511819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.511819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.664933 (E_RNA) where: Base-Base interactions energy: -419.949 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.003 local terms energy: -162.712955 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -49.289 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: 485 Temperature: 0.950000 Total energy: -580.690870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.690870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.118767 (E_RNA) where: Base-Base interactions energy: -415.027 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.478 local terms energy: -166.337082 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -559.157425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.157425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.513265 (E_RNA) where: Base-Base interactions energy: -408.933 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.117 local terms energy: -150.557454 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -543.568277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.568277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.415775 (E_RNA) where: Base-Base interactions energy: -388.157 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.124 local terms energy: -156.135100 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -46.507 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: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -511.635083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.635083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.772190 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -141.497 Base-Backbone interact. energy: -1.112 local terms energy: -138.686376 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -37.038 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: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -511.633119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.633119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.221639 (E_RNA) where: Base-Base interactions energy: -372.358 where: short stacking energy: -135.653 Base-Backbone interact. energy: -0.201 local terms energy: -139.662072 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -502.941359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.941359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.847806 (E_RNA) where: Base-Base interactions energy: -370.224 where: short stacking energy: -138.669 Base-Backbone interact. energy: -0.458 local terms energy: -133.165252 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -36.802 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: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -506.365533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.365533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.201371 (E_RNA) where: Base-Base interactions energy: -367.856 where: short stacking energy: -136.903 Base-Backbone interact. energy: 0.324 local terms energy: -139.669285 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -36.475 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: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -472.876289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.876289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.915200 (E_RNA) where: Base-Base interactions energy: -346.696 where: short stacking energy: -131.395 Base-Backbone interact. energy: -1.828 local terms energy: -126.391490 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -38.113 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: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -447.770348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.770348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.421717 (E_RNA) where: Base-Base interactions energy: -339.698 where: short stacking energy: -118.552 Base-Backbone interact. energy: 3.367 local terms energy: -113.091447 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 1.651 (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: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -579.697570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.697570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.783017 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.013 local terms energy: -164.711048 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -568.504348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.504348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.955420 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.110 local terms energy: -164.403302 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -49.096 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: 486 Temperature: 1.000000 Total energy: -551.055161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.055161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.689162 (E_RNA) where: Base-Base interactions energy: -395.517 where: short stacking energy: -153.519 Base-Backbone interact. energy: -0.002 local terms energy: -156.171054 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -44.531 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: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -543.459924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.459924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.573777 (E_RNA) where: Base-Base interactions energy: -388.837 where: short stacking energy: -146.087 Base-Backbone interact. energy: -0.001 local terms energy: -154.735952 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -48.035 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: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -515.571207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.571207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.384315 (E_RNA) where: Base-Base interactions energy: -378.652 where: short stacking energy: -146.475 Base-Backbone interact. energy: -0.521 local terms energy: -137.211177 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -516.326757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.326757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.171459 (E_RNA) where: Base-Base interactions energy: -378.923 where: short stacking energy: -138.716 Base-Backbone interact. energy: -0.053 local terms energy: -138.195585 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -497.984932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.984932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.856150 (E_RNA) where: Base-Base interactions energy: -353.712 where: short stacking energy: -134.693 Base-Backbone interact. energy: -1.800 local terms energy: -143.344416 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -498.855873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.855873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.166418 (E_RNA) where: Base-Base interactions energy: -372.941 where: short stacking energy: -140.910 Base-Backbone interact. energy: 0.647 local terms energy: -127.511141 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.311 (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: 486 Temperature: 1.300000 Total energy: -465.535509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.535509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.666088 (E_RNA) where: Base-Base interactions energy: -349.962 where: short stacking energy: -128.325 Base-Backbone interact. energy: 0.181 local terms energy: -117.177545 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 1.131 (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: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -467.382563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.382563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.540358 (E_RNA) where: Base-Base interactions energy: -338.762 where: short stacking energy: -131.690 Base-Backbone interact. energy: -0.074 local terms energy: -129.703897 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -581.194344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.194344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.413892 (E_RNA) where: Base-Base interactions energy: -415.707 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.000 local terms energy: -165.975646 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -577.595057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.595057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.895613 (E_RNA) where: Base-Base interactions energy: -409.592 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.001 local terms energy: -168.302804 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -48.893 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: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -559.732509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.732509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.049478 (E_RNA) where: Base-Base interactions energy: -410.129 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.007 local terms energy: -150.570451 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -518.498532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.498532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.048200 (E_RNA) where: Base-Base interactions energy: -377.346 where: short stacking energy: -135.620 Base-Backbone interact. energy: -1.165 local terms energy: -140.537008 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -556.962184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.962184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.057335 (E_RNA) where: Base-Base interactions energy: -397.290 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.001 local terms energy: -159.766625 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -511.797052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.797052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.318189 (E_RNA) where: Base-Base interactions energy: -368.323 where: short stacking energy: -132.286 Base-Backbone interact. energy: -0.283 local terms energy: -143.712720 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -510.507762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.507762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.924208 (E_RNA) where: Base-Base interactions energy: -365.687 where: short stacking energy: -143.200 Base-Backbone interact. energy: -3.709 local terms energy: -141.527816 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -37.531 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: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -468.403627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.403627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.738605 (E_RNA) where: Base-Base interactions energy: -338.733 where: short stacking energy: -129.179 Base-Backbone interact. energy: 2.307 local terms energy: -138.313107 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 6.335 (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: 487 Temperature: 1.300000 Total energy: -461.832932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.832932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.853078 (E_RNA) where: Base-Base interactions energy: -346.957 where: short stacking energy: -126.257 Base-Backbone interact. energy: -0.501 local terms energy: -116.395143 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -454.292217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.292217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.677473 (E_RNA) where: Base-Base interactions energy: -342.030 where: short stacking energy: -133.383 Base-Backbone interact. energy: -0.859 local terms energy: -115.788698 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -583.508382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.508382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.622885 (E_RNA) where: Base-Base interactions energy: -417.568 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.013 local terms energy: -166.040995 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -51.582 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: 488 Temperature: 0.950000 Total energy: -571.455317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.455317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.654951 (E_RNA) where: Base-Base interactions energy: -411.319 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.002 local terms energy: -160.333699 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -558.768059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.768059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.880799 (E_RNA) where: Base-Base interactions energy: -406.167 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.014 local terms energy: -152.699933 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -46.762 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: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -521.666780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.666780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.608216 (E_RNA) where: Base-Base interactions energy: -381.904 where: short stacking energy: -147.266 Base-Backbone interact. energy: -1.120 local terms energy: -139.815787 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -543.007882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.007882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.322053 (E_RNA) where: Base-Base interactions energy: -380.558 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.332 local terms energy: -162.432036 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -48.619 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: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -519.630955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.630955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.134979 (E_RNA) where: Base-Base interactions energy: -377.492 where: short stacking energy: -140.592 Base-Backbone interact. energy: -1.677 local terms energy: -140.966076 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -41.648 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: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -507.916089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.916089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.740863 (E_RNA) where: Base-Base interactions energy: -363.644 where: short stacking energy: -135.891 Base-Backbone interact. energy: -1.023 local terms energy: -144.073517 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -39.302 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: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -489.043163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.043163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.733994 (E_RNA) where: Base-Base interactions energy: -358.746 where: short stacking energy: -129.786 Base-Backbone interact. energy: -1.634 local terms energy: -130.353695 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -36.967 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: 488 Temperature: 1.300000 Total energy: -456.509979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.509979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.057235 (E_RNA) where: Base-Base interactions energy: -335.494 where: short stacking energy: -123.344 Base-Backbone interact. energy: -1.420 local terms energy: -123.142653 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -35.928 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: 488 Temperature: 1.350000 Total energy: -489.555754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.555754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.162704 (E_RNA) where: Base-Base interactions energy: -362.511 where: short stacking energy: -137.964 Base-Backbone interact. energy: 0.240 local terms energy: -131.891505 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -584.666400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.666400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.772085 (E_RNA) where: Base-Base interactions energy: -418.590 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.006 local terms energy: -166.176080 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -578.765029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.765029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.170405 (E_RNA) where: Base-Base interactions energy: -415.980 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.294 local terms energy: -162.897179 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -552.682903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.682903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.845929 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.217 local terms energy: -145.948282 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.163 (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: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -547.523876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.523876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.146105 (E_RNA) where: Base-Base interactions energy: -399.158 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.004 local terms energy: -148.983708 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.115 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: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -497.623099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.623099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.189545 (E_RNA) where: Base-Base interactions energy: -364.277 where: short stacking energy: -141.249 Base-Backbone interact. energy: 1.746 local terms energy: -142.456073 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.797 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -491.527771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.527771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.398465 (E_RNA) where: Base-Base interactions energy: -361.076 where: short stacking energy: -134.106 Base-Backbone interact. energy: -0.510 local terms energy: -130.812754 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -482.069318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.069318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.349560 (E_RNA) where: Base-Base interactions energy: -358.460 where: short stacking energy: -143.351 Base-Backbone interact. energy: 6.740 local terms energy: -131.629547 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 1.280 (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: 489 Temperature: 1.250000 Total energy: -473.336024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.336024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.827223 (E_RNA) where: Base-Base interactions energy: -353.872 where: short stacking energy: -122.872 Base-Backbone interact. energy: 2.341 local terms energy: -124.297092 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -32.407 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: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -442.526210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.526210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.238250 (E_RNA) where: Base-Base interactions energy: -329.240 where: short stacking energy: -119.452 Base-Backbone interact. energy: -0.358 local terms energy: -113.640574 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -466.990629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.990629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.573909 (E_RNA) where: Base-Base interactions energy: -345.866 where: short stacking energy: -140.174 Base-Backbone interact. energy: -0.162 local terms energy: -126.546136 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -584.526791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.526791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.740041 (E_RNA) where: Base-Base interactions energy: -412.245 where: short stacking energy: -168.284 Base-Backbone interact. energy: 0.541 local terms energy: -173.036488 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.847 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: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -579.316368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.316368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.350677 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.009 local terms energy: -170.231472 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -560.816528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.816528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.954973 (E_RNA) where: Base-Base interactions energy: -408.997 where: short stacking energy: -156.731 Base-Backbone interact. energy: -0.087 local terms energy: -151.870350 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -555.166206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.166206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.324827 (E_RNA) where: Base-Base interactions energy: -396.002 where: short stacking energy: -151.102 Base-Backbone interact. energy: -0.001 local terms energy: -159.321135 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -47.544 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: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -505.093116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.093116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.807635 (E_RNA) where: Base-Base interactions energy: -374.634 where: short stacking energy: -140.153 Base-Backbone interact. energy: -0.430 local terms energy: -130.742899 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -37.610 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: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -505.619865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.619865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.341862 (E_RNA) where: Base-Base interactions energy: -384.671 where: short stacking energy: -144.910 Base-Backbone interact. energy: 2.068 local terms energy: -123.738341 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -504.081800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.081800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.611992 (E_RNA) where: Base-Base interactions energy: -364.058 where: short stacking energy: -134.911 Base-Backbone interact. energy: 0.794 local terms energy: -141.784476 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -483.469180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.469180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.289298 (E_RNA) where: Base-Base interactions energy: -352.486 where: short stacking energy: -131.371 Base-Backbone interact. energy: 2.755 local terms energy: -135.558520 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -493.357549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.357549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.301009 (E_RNA) where: Base-Base interactions energy: -352.050 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.667 local terms energy: -141.583807 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -431.518872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.518872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.293281 (E_RNA) where: Base-Base interactions energy: -322.137 where: short stacking energy: -127.185 Base-Backbone interact. energy: 0.654 local terms energy: -118.809643 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 8.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -582.916869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.916869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.942172 (E_RNA) where: Base-Base interactions energy: -417.731 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.005 local terms energy: -165.205773 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -562.419409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.419409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483853 (E_RNA) where: Base-Base interactions energy: -406.786 where: short stacking energy: -157.966 Base-Backbone interact. energy: -0.004 local terms energy: -155.694090 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -575.456894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.456894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.523374 (E_RNA) where: Base-Base interactions energy: -406.520 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.006 local terms energy: -168.997649 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -553.213026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.213026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.358396 (E_RNA) where: Base-Base interactions energy: -397.622 where: short stacking energy: -147.429 Base-Backbone interact. energy: -0.003 local terms energy: -155.733712 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -513.339860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.339860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.901978 (E_RNA) where: Base-Base interactions energy: -371.278 where: short stacking energy: -146.025 Base-Backbone interact. energy: 0.311 local terms energy: -142.935103 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -494.665311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.665311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.688340 (E_RNA) where: Base-Base interactions energy: -350.856 where: short stacking energy: -127.624 Base-Backbone interact. energy: 1.489 local terms energy: -147.925034 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -488.702162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.702162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.656365 (E_RNA) where: Base-Base interactions energy: -361.555 where: short stacking energy: -129.228 Base-Backbone interact. energy: -1.438 local terms energy: -129.663585 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -471.681121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.681121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.957188 (E_RNA) where: Base-Base interactions energy: -335.470 where: short stacking energy: -128.568 Base-Backbone interact. energy: 0.565 local terms energy: -138.052114 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -35.039 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: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -467.239634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.239634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.839452 (E_RNA) where: Base-Base interactions energy: -343.470 where: short stacking energy: -134.345 Base-Backbone interact. energy: -0.022 local terms energy: -125.346905 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -437.554862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.554862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.545796 (E_RNA) where: Base-Base interactions energy: -319.649 where: short stacking energy: -123.249 Base-Backbone interact. energy: -0.741 local terms energy: -120.155656 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -574.200811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.200811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.480121 (E_RNA) where: Base-Base interactions energy: -416.810 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.649 local terms energy: -157.021699 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -569.526859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.526859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.934419 (E_RNA) where: Base-Base interactions energy: -408.683 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.097 local terms energy: -161.154501 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -49.003 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: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -568.943859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.943859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.006188 (E_RNA) where: Base-Base interactions energy: -413.410 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.001 local terms energy: -155.594910 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -555.370866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.370866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.997807 (E_RNA) where: Base-Base interactions energy: -396.865 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.044 local terms energy: -159.089012 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -519.039858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.039858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.395534 (E_RNA) where: Base-Base interactions energy: -375.444 where: short stacking energy: -139.922 Base-Backbone interact. energy: -0.341 local terms energy: -143.610409 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -497.476055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.476055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.396727 (E_RNA) where: Base-Base interactions energy: -358.239 where: short stacking energy: -134.664 Base-Backbone interact. energy: -0.310 local terms energy: -140.847608 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -463.864573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.864573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.885782 (E_RNA) where: Base-Base interactions energy: -337.683 where: short stacking energy: -127.903 Base-Backbone interact. energy: -1.564 local terms energy: -128.638673 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -476.902819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.902819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.882271 (E_RNA) where: Base-Base interactions energy: -341.478 where: short stacking energy: -132.964 Base-Backbone interact. energy: -0.760 local terms energy: -135.643662 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -459.264669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.264669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.190752 (E_RNA) where: Base-Base interactions energy: -344.402 where: short stacking energy: -129.184 Base-Backbone interact. energy: -1.390 local terms energy: -114.398856 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -33.743 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: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -443.226292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.226292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.282795 (E_RNA) where: Base-Base interactions energy: -325.683 where: short stacking energy: -117.889 Base-Backbone interact. energy: -0.116 local terms energy: -119.483878 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -587.700980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.700980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.961822 (E_RNA) where: Base-Base interactions energy: -415.779 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.020 local terms energy: -172.162949 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -51.392 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: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -578.922105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.922105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.000725 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.003 local terms energy: -164.561280 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -568.120098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.120098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451306 (E_RNA) where: Base-Base interactions energy: -404.564 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.466 local terms energy: -163.420868 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.237 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: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -556.790015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.790015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.156945 (E_RNA) where: Base-Base interactions energy: -405.445 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.044 local terms energy: -152.569513 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -508.903408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.903408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.437798 (E_RNA) where: Base-Base interactions energy: -370.413 where: short stacking energy: -136.514 Base-Backbone interact. energy: 0.098 local terms energy: -139.123235 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -488.519192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.519192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.564622 (E_RNA) where: Base-Base interactions energy: -356.407 where: short stacking energy: -129.542 Base-Backbone interact. energy: -0.666 local terms energy: -132.491363 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -489.862920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.862920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.869797 (E_RNA) where: Base-Base interactions energy: -365.411 where: short stacking energy: -135.745 Base-Backbone interact. energy: 0.385 local terms energy: -126.844198 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -453.869041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.869041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.784952 (E_RNA) where: Base-Base interactions energy: -327.967 where: short stacking energy: -119.390 Base-Backbone interact. energy: 2.059 local terms energy: -128.876856 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -477.307773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.307773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.079238 (E_RNA) where: Base-Base interactions energy: -360.021 where: short stacking energy: -133.805 Base-Backbone interact. energy: 1.159 local terms energy: -119.216841 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -34.763 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: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -445.357334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.357334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.830531 (E_RNA) where: Base-Base interactions energy: -331.554 where: short stacking energy: -123.641 Base-Backbone interact. energy: -0.910 local terms energy: -115.366334 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -34.855 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: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -578.920101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.920101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.175486 (E_RNA) where: Base-Base interactions energy: -412.458 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.093 local terms energy: -166.846317 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -578.141017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.141017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.266705 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.001 local terms energy: -161.139050 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.542 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: 494 Temperature: 1.000000 Total energy: -567.730574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.730574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.108961 (E_RNA) where: Base-Base interactions energy: -408.047 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.001 local terms energy: -160.060457 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -49.523 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: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -559.085988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.085988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.662030 (E_RNA) where: Base-Base interactions energy: -408.389 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.004 local terms energy: -151.269585 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -504.749088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.749088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.730013 (E_RNA) where: Base-Base interactions energy: -365.750 where: short stacking energy: -133.715 Base-Backbone interact. energy: -1.645 local terms energy: -138.334703 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -511.968493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.968493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.955715 (E_RNA) where: Base-Base interactions energy: -383.609 where: short stacking energy: -145.252 Base-Backbone interact. energy: 3.582 local terms energy: -132.928140 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -37.271 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: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -493.795320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.795320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.786641 (E_RNA) where: Base-Base interactions energy: -362.211 where: short stacking energy: -140.349 Base-Backbone interact. energy: -0.262 local terms energy: -133.314071 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -490.739671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.739671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.453878 (E_RNA) where: Base-Base interactions energy: -354.353 where: short stacking energy: -133.874 Base-Backbone interact. energy: -0.527 local terms energy: -136.574093 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -34.453 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: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -477.992059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.992059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.439843 (E_RNA) where: Base-Base interactions energy: -349.376 where: short stacking energy: -118.858 Base-Backbone interact. energy: -1.265 local terms energy: -127.798829 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -33.347 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: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -464.388943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.388943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.533298 (E_RNA) where: Base-Base interactions energy: -343.206 where: short stacking energy: -128.815 Base-Backbone interact. energy: 0.549 local terms energy: -122.875341 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/BAG1-08e55582_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE